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

• ChemBase ID: 157385
• Molecular Formular: C17H20ClNO
• Molecular Mass: 289.7998
• Monoisotopic Mass: 289.12334195
• SMILES: CN1CCc2ccc(cc2[C@@H](C1)c1ccccc1)O.Cl
• Canonical SMILES: CN1CCc2c([C@@H](C1)c1ccccc1)cc(cc2)O.Cl
• InChI: InChI=1S/C17H19NO.ClH/c1-18-10-9-14-7-8-15(19)11-16(14)17(12-18)13-5-3-2-4-6-13;/h2-8,11,17,19H,9-10,12H2,1H3;1H/t17-;/m0./s1
• InChIKey: RHYVYDUSYMTHIF-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S)-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol hydrochloride
• IUPAC Traditional name: (5S)-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol hydrochloride
• Synonyms: S(-)-SCH-23388, Des-chloro hydrochloride; S(-)-SCH-23388，去氯 盐酸盐

Database IDs

• CAS Number: 109010-52-8
• MDL Number: MFCD00069347
• PubChem SID: 162251522
• PubChem CID: 71312462

CALCULATED PROPERTIES

• Acid pKa: 10.333039
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0742189
• LogD (pH = 7.4): 1.4166745
• Log P: 3.1164057
• Molar Refractivity: 79.2128 cm^3
• Polarizability: 30.415205 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: off-white to light yellow solid

Safety Information

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

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C17H19NO · HCl

DETAILS

Sigma Aldrich - S119

Biochem/physiol Actions
Precursor to radioisotopically labeled S(-)-SCH-23388.