UCSF

ZINC05603571

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2006 11 Yes

Popular Name: 3,4-Dihydroisoquinolin-1(2H)-one 3,4-Dihydroisoquinolin-1(2H)-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1196-38-9 , [1196-38-9]

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) 1.12 2.95 -9.67 1 2 0 29 147.177 0 ↓

Vendor Notes

Note Type Comments Provided By
BP 388° Matrix Scientific
MP 54 - 56 Enamine Building Blocks
MP 54...56 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 98% Fluorochem
PUBCHEM_PATENT_ID EP0406119A1; EP0406119B1; US4727060; US4931591; US5098888; US5134123; US5140011; US5250517; US5256645; US5278148; US5389616; US5688946; US5753652; WO1997028184A1 IBM Patent Data
PUBCHEM_PATENT_ID EP0489300A2; EP0489300A3; EP0521827A1; EP0521827B1; EP0525768A1; EP0530537A1; EP0530537B1; EP0555264A1; EP0757986A1; EP0779288A1; EP0779288B1; EP0813868A3; EP0842927A1; EP1019377A1; US4990509; US5114952; US5208246; US5272170; US5403843; US5478851; US57234 IBM Patent Data
Warnings IRRITANT Matrix Scientific

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