[(1R*,2R)-2-amino-2-methylcyclohexyl]methanol hydrochloride

• ChemBase ID: 810460
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: Cl.N[C@]1([C@H](CCCC1)CO)C
• Canonical SMILES: OC[C@H]1CCCC[C@@]1(C)N.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-8(9)5-3-2-4-7(8)6-10;/h7,10H,2-6,9H2,1H3;1H/t7-,8-;/m1./s1
• InChIKey: PYACCMCUCGVBDM-SCLLHFNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R*,2R)-2-amino-2-methylcyclohexyl]methanol hydrochloride
• IUPAC Traditional name: [(1R*,2R)-2-amino-2-methylcyclohexyl]methanol hydrochloride
• Synonyms: CIS-2-HYDROXYMETHYL-1-METHYL-1-CYCLOHEXYLAMINE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.414838
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6025896
• LogD (pH = 7.4): -2.2749763
• Log P: 0.42423928
• Molar Refractivity: 41.8727 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%