UCSF

ZINC18217584

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2008 8 Yes

Other Names:

"Histamine, 97%"

1H-Imidazole-4-ethanamine dihydrochloride

1H-Imidazole-4-ethanamine, dihydrochloride; 2-(1H-Imidazol-4-yl)ethanamine dihydrochloride; 2-(1H-Imidazol-4-yl)ethylamine dihydrochloride; 2-Imidazol-4-ylethylamine dihydrochloride; 4-(2-Aminoethyl)imidazole dihydrochloride; AI3-24394; Bichlorhydrate d'h

1H-Imidazole-4-ethanamine; 1H-Imidazole-5-ethanamine; 2-(1H-imidazol-4-yl)ethanamine; 2-(1H-imidazol-5-yl)ethanamine; 2-(4-Imidazolyl)ethylamine; 2-Imidazol-4-ylethylamine; 4-(2-Aminoethyl)-1H-imidazole; 5-Imidazoleethylamine; Eramin; Ergamine; Ergotidine

1H-Imidazole-4-ethanamine; 2-(1H-Imidazol-4-yl)ethanamine; 2-(1H-Imidazol-4-yl)ethylamine; 2-(1H-Imidazol-5-yl)ethanamine; 2-(1H-Imidazol-5-yl)ethylamine; 2-(4-Imidazolyl)ethanamine; 2-(4-Imidazolyl)ethylamine; 2-Imidazol-4-yl-Ethylamine; 2-Imidazol-4-yle

1H-Imidazole-4-ethanamine; 2-(4-Imidazolyl)ethylamine; 51-45-6; C00388; Histamine

1H-Imidazole-4-ethanamine;2-(1H-Imidazol-4-yl)ethanamine;2-(1H-Imidazol-4-yl)ethylamine;2-(1H-Imidazol-5-yl)ethanamine;2-(1H-Imidazol-5-yl)ethylamine;2-(4-Imidazolyl)ethanamine;2-(4-Imidazolyl)ethylamine;2-Imidazol-4-yl-Ethylamine;2-Imidazol-4-ylethylamin

2-(1H-imidazol-4-yl)ethan-1-amine dihydrochloride

2-(1H-imidazol-4-yl)ethanamine

2-(1H-Imidazol-4-yl)ethanamine bis(phosphate)

2-(1H-Imidazol-4-yl)ethanamine dihydrochloride

2-(1H-Imidazol-4-yl)ethanamine phosphate

2-(1H-Imidazol-4-yl)ethylamine dihydrochloride

2-(1H-imidazol-5-yl)ethan-1-amine

2-(1H-Imidazol-5-yl)ethanamine

2-(4-Imidazolyl)ethylamine dihydrochloride

2-(4-Imidazolyl)ethylamine diphosphate salt monohydrate

2-[4-Imidazolyl]ethylamine dihydrochloride

4-(2-Aminoethyl)-1H-imidazole dihydrochloride

4-(2-Aminoethyl)imidazole bis(dihydrogen phosphate); 4-(2-Aminoethyl)imidazole di-acid phosphate; Histamine acid phosphate; Histamine biphosphate; Histamine dihydrogen phosphate; Histamine diphosphate; Histamine phosphate (1:2)

51-45-6; D08040; Histamine (DCF); Histaminum (TN)

51-45-6; histamine; peremin

51-74-1; D04445; Histamine phosphate (TN); Histamine phosphate (USP)

CHEBI:43187; CHEBI:14401; CHEBI:817; CHEBI:24596

DNC000732

Histamine

Histamine 2HCl

Histamine biphosphate

Histamine DiHCl

Histamine Dihydrochloride (USAN); Histamine Phosphate (FDA

Histamine dihydrochloride, 98+%

Histamine dihydrochloride, 99%

Histamine dihydrogen phosphate

Histamine diphosphate

Histamine phosphate

Histamine Phosphate (FDA

Histamine, 97%

histamine; histaminium cation

HISTAMINEDIPHOSPHATE

histaminium

Histamium

IMIDAZOLEETHANAMINEDIHYDROCHLORID

LS-78570

MFCD00005210

MFCD00012703

MFCD00064316

MFCD00128939

MFCD00150816

MFCD08060928

N/A

NA

OR-0635

QA-7347

USP)

USP); Histamine Dihydrochloride (USAN)

[2-(1H-imidazol-5-yl)ethyl]amine dihydrochloride

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.85 0.85 -42.34 4 3 1 56 112.156 2
Lo Low (pH 4.5-6) -0.85 1.31 -96.9 5 3 2 58 113.164 2

Vendor Notes

Note Type Comments Provided By
BP [°C] 167 (p=0.8 torr) Acros Organics
Melting_Point 245-249? Alfa-Aesar
Melting_Point 245-249° Alfa-Aesar
MP 246 TCI
MP 247 - 249 Enamine Building Blocks
MP 247...249 Enamine Building Blocks
Mp [°C] 249 - 252 Acros Organics
MP 249-252° Oakwood Chemical
MP 250 - 252 Enamine Building Blocks
MP 250...252 Enamine Building Blocks
Mp [°C] 83 - 84 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 96% Fluorochem
Purity 98% Fluorochem
UniProt Database Links AMO1_ASPNG; AMOH_ARTGO; AMP1_SCOMU; AMP2_SCOMU; ANF39_ORNAN; AOC1_HUMAN; AOC1_MOUSE; AOC1_PIG; AOC1_RAT; ARGR1_ARGRF; CCL5_BOVIN; CCL5_CANFA; CCL5_CAVPO; CCL5_FELCA; CCL5_HORSE; CCL5_HUMAN; CCL5_MACMU; CCL5_MOUSE; CCL5_PIG; CCL5_RAT; CCL5_SIGHI; CLCA1_HUM ChEBI
Indications anti-leukaemia KeyOrganics Bioactives
Therapy Endogenous neurotransmitter SMDC Life and Maybridge (building blocks)
PUBCHEM_PATENT_ID EP0209586A1; EP0209586B1; US4797370; WO1996020216A1 IBM Patent Data
Patent Database Links EP0889037; EP0936216; EP0978512; EP0982300; EP1002544; EP1020179; EP1120418; EP1123936; EP1127573; EP1142909; EP1422218; EP1505064; EP1505066; EP1512695; EP1537858; EP1541197; EP1550443; EP1550448; EP1563838; EP1563845; EP1574501; EP1577291; EP1577292; EP ChEBI
therap H1&2 agonist, edema induction, gastric secretion stimulant MicroSource Spectrum
H phrase H301: Toxic if swallowed Acros Organics
H phrase H301: Toxic if swallowed; H317: May cause an allergic skin reaction; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
H phrase H317: May cause an allergic skin reaction Acros Organics
H phrase H317: May cause an allergic skin reaction; H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
Target Histamine Receptor Selleck Chemicals
Warnings IRRITANT Matrix Scientific
Indications leukaemia KeyOrganics Bioactives
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P311: If experiencing respiratory symptoms: Call a POISON CENTE Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P310: Immediately call a POISON CENTER or doctor/physician; P26 Acros Organics
Target Proto-oncogene tyrosine-protein kinase receptor Ret(P07949)&Hepatocyte growth factor receptor(P08581)&Histidine decarboxylase(P19113)&Synaptic vesicular amine transporter(Q05940)&Potassium voltage-gated channel subfamily D member 2(Q9NZV8)&Potassium volta Herbal Ingredients Targets
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R42/43: May cause sensitisation by inhalation and skin contact. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin.; R42/43: May cause sensitisation by inhalation and skin contact. Acros Organics
Reactome Database Links REACT_115661; REACT_15291; REACT_15538; REACT_16945; REACT_17005; REACT_17008; REACT_17028; REACT_20519; REACT_22221; REACT_22234; REACT_22239; REACT_22263; REACT_22268; REACT_22283; REACT_22289; REACT_22327; REACT_22348; REACT_22436 ChEBI
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label wher Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 190 1.18 Binding ≤ 10μM
HRH2-2-E Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1200 1.04 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 77 1.24 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 75 1.25 Binding ≤ 10μM
HRH1-2-E Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 45 1.29 Functional ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 650 1.08 Functional ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 88 1.23 Functional ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1800 1.01 Functional ≤ 10μM
Z50512-3-O Cavia Porcellus (cluster #3 Of 7), Other Other 980 1.05 Functional ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 62 1.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 13 1.38 Binding ≤ 1μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 463 1.11 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 68 1.25 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 10 1.40 Binding ≤ 1μM
HRH4_MOUSE Q91ZY2 Histamine H4 Receptor, Mouse 79.4328235 1.24 Binding ≤ 1μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 63.0957344 1.26 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 11.6 1.39 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 13 1.38 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 1200 1.04 Binding ≤ 10μM
HRH2_CAVPO P47747 Histamine H2 Receptor, Guinea Pig 1200 1.04 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 10 1.40 Binding ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 68 1.25 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 11.6 1.39 Binding ≤ 10μM
HRH4_MOUSE Q91ZY2 Histamine H4 Receptor, Mouse 79.4328235 1.24 Binding ≤ 10μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 63.0957344 1.26 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 1000 1.05 Functional ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 1000 1.05 Functional ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 650 1.08 Functional ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 88 1.23 Functional ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 62 1.26 Functional ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 1800 1.01 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 62 1.26 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Histamine receptors
Histidine catabolism
Na+/Cl- dependent neurotransmitter transporters
Organic cation transport

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Histamine receptors

Analogs ( Draw Identity 99% 90% 80% 70% )