6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

• ChemBase ID: 129487
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: Clc1c(O)c(O)cc2c1CCNCC2c1ccccc1
• Canonical SMILES: Oc1c(O)cc2c(c1Cl)CCNCC2c1ccccc1
• InChI: InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2
• InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• IUPAC Traditional name: 6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• Synonyms: SKF-81,297

Database IDs

• CAS Number: 253446-15-0
• PubChem SID: 162223780
• PubChem CID: 16219952; 1218
• Chemspider ID: 1181
• Wikipedia Title: SKF-81,297

CALCULATED PROPERTIES

• Acid pKa: 8.121014
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.26194495
• LogD (pH = 7.4): 1.5638976
• Log P: 2.2646222
• Molar Refractivity: 80.7038 cm^3
• Polarizability: 31.021591 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true