[(1R*,2S)-2-aminocyclohexyl]methanol hydrochloride

• ChemBase ID: 815928
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: Cl.N[C@@H]1[C@H](CCCC1)CO
• Canonical SMILES: OC[C@H]1CCCC[C@@H]1N.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-7-4-2-1-3-6(7)5-9;/h6-7,9H,1-5,8H2;1H/t6-,7+;/m1./s1
• InChIKey: ORPKUPNVXFLMRG-HHQFNNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R*,2S)-2-aminocyclohexyl]methanol hydrochloride
• IUPAC Traditional name: [(1R*,2S)-2-aminocyclohexyl]methanol hydrochloride
• Synonyms: TRANS-2-HYDROXYMETHYL-1-CYCLOHEXYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 28250-45-5

CALCULATED PROPERTIES

• Acid pKa: 15.42337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8784895
• LogD (pH = 7.4): -2.4083989
• Log P: 0.1436626
• Molar Refractivity: 37.2345 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%