[(1S,2R)-2-(benzylamino)cyclohexyl]methanol

• ChemBase ID: 151321
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1ccc(cc1)CN[C@@H]1CCCC[C@@H]1CO
• Canonical SMILES: OC[C@H]1CCCC[C@H]1NCc1ccccc1
• InChI: InChI=1S/C14H21NO/c16-11-13-8-4-5-9-14(13)15-10-12-6-2-1-3-7-12/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14-/m1/s1
• InChIKey: BRQFIORUNWWNBM-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2R)-2-(benzylamino)cyclohexyl]methanol
• IUPAC Traditional name: [(1S,2R)-2-(benzylamino)cyclohexyl]methanol
• Synonyms: (1S,2R)-(-)-cis-[2-(Benzylamino)cyclohexyl]methanol; (1S,2R)-cis-2-(Benzylamino)cyclohexanemethanol; cis-(1S,2R)-(-)-2-(Benzylamino)cyclohexanemethanol; cis-(1S,2R)-(-)-2-Benzylaminocyclohexanemethanol; (1S,2R)-(-)-顺式-2-苄胺环己烷甲醇; (1S,2R)-顺式-2-苄胺环己烷甲醇; 顺式-(1S,2R)-(-)-2-苄胺环己烷甲醇; 顺-(1R,2S)-(-)-苄胺环己烷甲醇

Database IDs

• CAS Number: 71581-93-6
• MDL Number: MFCD00151396
• Beilstein Number: 8393598
• PubChem SID: 162245477; 24865290
• PubChem CID: 853690

CALCULATED PROPERTIES

• Acid pKa: 15.422959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.90537286
• LogD (pH = 7.4): -0.047811776
• Log P: 2.3007162
• Molar Refractivity: 66.6217 cm^3
• Polarizability: 26.501057 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69°C; 67-69 °C(lit.)
• Optical Rotation: [α]20/D -24°, c = 1 in methanol; -24 (c=1 in methanol)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: C6H5CH2NHC6H10CH2OH

DETAILS

Sigma Aldrich - 405086

Packaging
1 g in glass bottle
250 mg in glass bottle