8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol

• ChemBase ID: 129409
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: CN1CCc2cc(c(cc2C(C1)c1ccccc1)O)Cl
• Canonical SMILES: CN1CCc2c(C(C1)c1ccccc1)cc(c(c2)Cl)O
• InChI: InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3
• InChIKey: GOTMKOSCLKVOGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
• IUPAC Traditional name: 8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
• Synonyms: SCH 23390

Database IDs

• CAS Number: 87075-17-0
• PubChem SID: 162223703
• PubChem CID: 5018
• CHEMBL: 62
• IUPHAR ligand ID: 943
• Wikipedia Title: SCH_23390

CALCULATED PROPERTIES

• Acid pKa: 7.7272134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1550401
• LogD (pH = 7.4): 2.7690248
• Log P: 3.0575705
• Molar Refractivity: 84.0176 cm^3
• Polarizability: 32.255955 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true