UCSF

ZINC04205270

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 14 Yes

Popular Name: 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid 3,4-dihydro-2H-1,5-benzodioxepin…

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CAS Numbers: 20825-89-2 , 33632-74-5 , N/A , [20825-89-2]

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) 1.63 5 -48.01 0 4 -1 59 193.178 1 ↓

Vendor Notes

Note Type Comments Provided By
MP 139 - 141 Enamine Building Blocks
MP 143 - 145 Enamine Building Blocks
Mp [°C] 143 - 146 Acros Organics
MP 143...145 Enamine Building Blocks
Melting_Point 146-148? Alfa-Aesar
Melting_Point 146-148° Alfa-Aesar
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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

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