UCSF

ZINC01691582

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 10 Yes

Popular Name: Isochroman Isochroman

Find On: PubMed — Wikipedia — Google

CAS Numbers: 493-05-0 , 93-05-0 , [493-05-0]

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) 1.88 4.58 -3.44 0 1 0 9 134.178 0 ↓

Vendor Notes

Note Type Comments Provided By
BP 110 / 25 TCI
BP [°C] 75 (p=3 torr) Acros Organics
Boiling_Point 89-90?/12mm Alfa-Aesar
Boiling_Point 89-90°/12mm Alfa-Aesar
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0693480A1; US5280009; US5721264; US5817828; US5840909; US5846991 IBM Patent Data
PUBCHEM_PATENT_ID EP0693480A1; US5280009; US5721264; US5817828; US5840909; US5846991; US5925731; WO1997011961A1 IBM Patent Data
Patent Database Links EP1193254; EP1369420; EP1700844; US2002198195; US2003176439; US2005004111; US2007254874; WO2005011697; WO2005061483; WO2006003440; WO2006108103 ChEBI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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