6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

• ChemBase ID: 125513
• Molecular Formular: C19H20BrNO2
• Molecular Mass: 374.2716
• Monoisotopic Mass: 373.06774089
• SMILES: c1ccccc1C1CN(CC=C)CCc2c(Br)c(c(cc12)O)O
• Canonical SMILES: C=CCN1CCc2c(C(C1)c1ccccc1)cc(c(c2Br)O)O
• InChI: InChI=1S/C19H20BrNO2/c1-2-9-21-10-8-14-15(11-17(22)19(23)18(14)20)16(12-21)13-6-4-3-5-7-13/h2-7,11,16,22-23H,1,8-10,12H2
• InChIKey: KKZGFVAZUKHFAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-phenyl-3-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• IUPAC Traditional name: 6-br-apb
• Synonyms: 6-Br-APB

Database IDs

• CAS Number: 135974-57-1
• PubChem SID: 162219863
• PubChem CID: 5016; 11957483
• CHEMBL: 34095
• Chemspider ID: 8627436
• Wikipedia Title: 6-Br-APB

CALCULATED PROPERTIES

• Acid pKa: 6.5344315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6546166
• LogD (pH = 7.4): 3.6569374
• Log P: 3.6876144
• Molar Refractivity: 97.9792 cm^3
• Polarizability: 37.114826 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true