UCSF

ZINC00158541

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 No

Popular Name: 1-(1,3-benzodioxol-5-yl)-2-bromoethan-1-one 1-(1,3-benzodioxol-5-yl)-2-bromo…

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CAS Numbers: 40288-65-1 , [40288-65-1]

Download: MOL2 SDF SMILES Flexibase

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) 2.09 -0.13 -10.84 0 3 0 36 243.056 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 87 - 89 Enamine Building Blocks
MP 87...89 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks
Mp [°C] 91 - 93 Acros Organics
melting_point 92 - 94 KeyOrganics
MP 92-94° Matrix Scientific
purity 95 Enamine Building Blocks
Purity 95+% Fluorochem
Purity >95% Matrix Scientific
Hazard C: Corrosive Acros Organics
H phrase H318: Causes serious eye damage Acros Organics
H phrase H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting Acros Organics
P phrase P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; 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 r Acros Organics
R phrase R34: Causes burns. 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

Activity (Go SEA)

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

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