(1R,3S)-3-aminocyclohexan-1-ol

• ChemBase ID: 159971
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: C1CC[C@@H](C[C@@H]1O)N
• Canonical SMILES: N[C@H]1CCC[C@H](C1)O
• InChI: InChI=1S/C6H13NO/c7-5-2-1-3-6(8)4-5/h5-6,8H,1-4,7H2/t5-,6+/m0/s1
• InChIKey: NIQIPYGXPZUDDP-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-aminocyclohexan-1-ol
• IUPAC Traditional name: (1R,3S)-3-aminocyclohexan-1-ol
• Synonyms: rac-cis-3-Aminocyclohexanol

Database IDs

• PubChem SID: 162254106
• PubChem CID: 12213491

CALCULATED PROPERTIES

• Acid pKa: 15.212238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3066347
• LogD (pH = 7.4): -2.8062346
• Log P: -0.28570086
• Molar Refractivity: 32.5589 cm^3
• Polarizability: 13.196873 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: -20°C Freezer, Under inert atmosphere