UCSF

ZINC02046962

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 6 Yes

CAS Numbers: 3469-69-0 , [3469-69-0]

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) 1.33 2.05 -4.24 1 2 0 29 193.975 0

Vendor Notes

Note Type Comments Provided By
MP 108 - 110 Enamine Building Blocks
Melting_Point 108-110? Alfa-Aesar
Melting_Point 108-110° Alfa-Aesar
MP 108...110 Enamine Building Blocks
MP 108° Matrix Scientific
MP 109 TCI
MP 109 - 110 Enamine Building Blocks
MP 110 - 110 Enamine Building Blocks
MP 110 - 112 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% Fluorochem
Purity 99% Matrix Scientific
PUBCHEM_PATENT_ID EP0490224A2; EP0490224B1; US5246914; US5290755; US5308828; US5362876 IBM Patent Data
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H335: May cause respiratory irritation; H302: Harmful if swallowed; H315: Causes skin irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
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. Acros Organics
Patent Database Links US2008234293 ChEBI
Hazard XN: Harmful Acros Organics

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

No pre-computed analogs available. Try a structural similarity search.