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

• ChemBase ID: 129485
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C1CNCC(c2cc(c(cc12)O)O)c1ccccc1
• Canonical SMILES: Oc1cc2CCNCC(c2cc1O)c1ccccc1
• InChI: InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
• InChIKey: JUDKOGFHZYMDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• IUPAC Traditional name: 1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
• Synonyms: SKF-38,393

Database IDs

• CAS Number: 67287-49-4
• PubChem SID: 162223778
• PubChem CID: 1242
• CHEMBL: 24077
• Chemspider ID: 1205
• IUPHAR ligand ID: 935
• Wikipedia Title: SKF-38,393

CALCULATED PROPERTIES

• Acid pKa: 10.280201
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4610166
• LogD (pH = 7.4): 0.31943345
• Log P: 1.880455
• Molar Refractivity: 75.899 cm^3
• Polarizability: 29.1427 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true