rel-(1R,2R)-2-(methylamino)cyclohexan-1-ol hydrochloride

• ChemBase ID: 810461
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: Cl.[C@@H]1([C@@H](CCCC1)NC)O
• Canonical SMILES: CN[C@@H]1CCCC[C@H]1O.Cl
• InChI: InChI=1S/C7H15NO.ClH/c1-8-6-4-2-3-5-7(6)9;/h6-9H,2-5H2,1H3;1H/t6-,7-;/m1./s1
• InChIKey: FYCHSSMOBVREJM-ZJLYAJKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-2-(methylamino)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: rel-(1R,2R)-2-(methylamino)cyclohexan-1-ol hydrochloride
• Synonyms: TRANS-2-METHYLAMINO-CYCLOHEXANOL HYDROCHLORIDE

Database IDs

• CAS Number: 260392-65-2

CALCULATED PROPERTIES

• Acid pKa: 14.605147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6920419
• LogD (pH = 7.4): -2.062337
• Log P: 0.5314885
• Molar Refractivity: 37.0691 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%