Basic information
- CAS
135974-57-1- Standard SMILES
C=CCN1CCc2c(cc(O)c(O)c2Br)C(c2ccccc2)C1- InChIKey
KKZGFVAZUKHFAC-UHFFFAOYSA-N- Molecular formula
- C19H20BrNO2
- Average molar mass
- 374.3 g/mol
- Monoisotopic mass
- 373.06774
Overview
structure given in first source
Names & identifiers
- Preferred name
- 6-Br-Apb
- IUPAC
- 9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Names & synonyms
6-Br-Apb3-Allyl-6-bromo-7,8-dihydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepineRefChem:92841135974-57-1CHEMBL32145SCHEMBL3516110SCHEMBL29382672BDBM500049223-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol; hydrobromide(Br-APB)RS-(+/-)-6-Br-APD3-Allyl-6-bromo-1-phenyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol
Database identifiers
- CAS
135974-57-1- PubChem CID
- 5016
- ChEMBL
CHEMBL32145- Nikkaji
- J442.694K
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 43.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 399
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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