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

• ChemBase ID: 804639
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: N[C@]1([C@H](CCCC1)CO)C
• Canonical SMILES: OC[C@H]1CCCC[C@@]1(C)N
• InChI: InChI=1S/C8H17NO/c1-8(9)5-3-2-4-7(8)6-10/h7,10H,2-6,9H2,1H3/t7-,8-/m1/s1
• InChIKey: SCKVRACKOOXUPB-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34199-38-7

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%