(5S)-8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride

• ChemBase ID: 157715
• Molecular Formular: C16H17Cl2NO
• Molecular Mass: 310.21828
• Monoisotopic Mass: 309.06871953
• SMILES: c1ccc(cc1)[C@@H]1CNCCc2c1cc(c(c2)Cl)O.Cl
• Canonical SMILES: Clc1cc2CCNC[C@H](c2cc1O)c1ccccc1.Cl
• InChI: InChI=1S/C16H16ClNO.ClH/c17-15-8-12-6-7-18-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11;/h1-5,8-9,14,18-19H,6-7,10H2;1H/t14-;/m0./s1
• InChIKey: KTHOTRUZLPTFOY-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
• IUPAC Traditional name: (5S)-8-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
• Synonyms: (S)-(-)-7-Chloro-8-hydroxy-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine; Nor-S-(-)-SCH-23388 hydrochloride; S-(-)-7-氯-8-羟基-1-苯基-2,3,4,5-四氢-1H-3-苯并氮杂卓; 去甲-S-(-)-SCH-23388 盐酸盐

Database IDs

• CAS Number: 107128-79-0
• MDL Number: MFCD00069369
• PubChem SID: 162251852
• PubChem CID: 71312605

CALCULATED PROPERTIES

• Acid pKa: 8.023824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5761551
• LogD (pH = 7.4): 1.8857757
• Log P: 2.523333
• Molar Refractivity: 78.7229 cm^3
• Polarizability: 30.412266 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C16H16ClNO · HCl