rel-(1R,2S)-2-aminocyclohexan-1-ol

• ChemBase ID: 804644
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: [C@@H]1([C@H](CCCC1)N)O
• Canonical SMILES: N[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6+/m0/s1
• InChIKey: PQMCFTMVQORYJC-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2S)-2-aminocyclohexan-1-ol
• IUPAC Traditional name: rel-(1R,2S)-2-aminocyclohexan-1-ol
• Synonyms: CIS-2-AMINO-CYCLOHEXANOL

Database IDs

• CAS Number: 6936-47-6

CALCULATED PROPERTIES

• Acid pKa: 14.611771
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9152315
• LogD (pH = 7.4): -2.2774904
• Log P: 0.09890806
• Molar Refractivity: 32.2945 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%