(1S,2S)-2-(methylamino)cyclohexan-1-ol

• ChemBase ID: 18714
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: [C@H]1([C@@H](O)CCCC1)NC
• Canonical SMILES: CN[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C7H15NO/c1-8-6-4-2-3-5-7(6)9/h6-9H,2-5H2,1H3/t6-,7-/m0/s1
• InChIKey: HILGAVODIXBHHR-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(methylamino)cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-(methylamino)cyclohexan-1-ol
• Synonyms: (1S,2S)-2-Methylamino-cyclohexanol

Database IDs

• CAS Number: 20431-81-6
• MDL Number: MFCD08146658
• PubChem SID: 160982021
• PubChem CID: 6504200

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false