(1R,2R)-2-(benzylamino)cyclohexan-1-ol

• ChemBase ID: 297456
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1ccc(cc1)CN[C@@H]1CCCC[C@H]1O
• Canonical SMILES: O[C@@H]1CCCC[C@H]1NCc1ccccc1
• InChI: InChI=1S/C13H19NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13-/m1/s1
• InChIKey: NJNCYFUGUYIMEQ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-(benzylamino)cyclohexan-1-ol
• IUPAC Traditional name: (1R,2R)-2-(benzylamino)cyclohexan-1-ol
• Synonyms: trans-2-(Benzylamino)cyclohexanol; 反-2-苄氨基环己醇

Database IDs

• CAS Number: 40571-86-6
• MDL Number: MFCD00145421
• PubChem SID: 180682987
• PubChem CID: 2724650

CALCULATED PROPERTIES

• Acid pKa: 14.603972
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9238779
• LogD (pH = 7.4): 0.13265422
• Log P: 2.2559617
• Molar Refractivity: 61.6817 cm^3
• Polarizability: 24.65497 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%