(1S,2S)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 141757
• Molecular Formular: C17H26ClNO
• Molecular Mass: 295.84744
• Monoisotopic Mass: 295.17029214
• SMILES: c1ccc(cc1)C1CCN(CC1)[C@H]1CCCC[C@@H]1O.Cl
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCC(CC1)c1ccccc1.Cl
• InChI: InChI=1S/C17H25NO.ClH/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14;/h1-3,6-7,15-17,19H,4-5,8-13H2;1H/t16-,17-;/m0./s1
• InChIKey: XJNUHVMJVWOYCW-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: (1S,2S)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol hydrochloride
• Synonyms: D-(+)-Vesamicol hydrochloride; D-(+)-2-(4-苯基哌啶基)环己醇 盐酸盐

Database IDs

• CAS Number: 112709-60-1
• MDL Number: MFCD00069370
• PubChem SID: 24900704; 162235991
• PubChem CID: 16220089

CALCULATED PROPERTIES

• Acid pKa: 14.596863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2674812
• LogD (pH = 7.4): 0.69691294
• Log P: 3.1857257
• Molar Refractivity: 79.1494 cm^3
• Polarizability: 31.223616 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble; ethanol: soluble
• Apperance: white solid

Safety Information

• RTECS: GW0765070
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H25NO · HCl

DETAILS

Sigma Aldrich - V104

Biochem/physiol Actions
Less active enantiomer of vesamicol