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

• ChemBase ID: 815917
• Molecular Formular: C7H16ClNO
• Molecular Mass: 165.66104
• Monoisotopic Mass: 165.09204182
• SMILES: Cl.[C@@H]1([C@H](CCCC1)CN)O
• Canonical SMILES: NC[C@H]1CCCC[C@H]1O.Cl
• InChI: InChI=1S/C7H15NO.ClH/c8-5-6-3-1-2-4-7(6)9;/h6-7,9H,1-5,8H2;1H/t6-,7-;/m1./s1
• InChIKey: UVYXWKUCIQHOCP-ZJLYAJKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-2-(aminomethyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: rel-(1R,2R)-2-(aminomethyl)cyclohexan-1-ol hydrochloride
• Synonyms: CIS-2-AMINOMETHYL-1-CYCLOHEXANOL HYDROCHLORIDE

Database IDs

• CAS Number: 24947-68-0

CALCULATED PROPERTIES

• Acid pKa: 14.911963
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8687353
• LogD (pH = 7.4): -2.2021346
• 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%