(1s,4s)-4-aminocyclohexan-1-ol

• ChemBase ID: 89943
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: O[C@@H]1CC[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C6H13NO/c7-5-1-3-6(8)4-2-5/h5-6,8H,1-4,7H2/t5-,6+
• InChIKey: IMLXLGZJLAOKJN-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-aminocyclohexan-1-ol
• IUPAC Traditional name: (1s,4s)-4-aminocyclohexan-1-ol
• Synonyms: trans-4-Aminocyclohexanol 97%

Database IDs

• CAS Number: 27489-62-9
• MDL Number: MFCD00067698
• PubChem SID: 162076798
• PubChem CID: 81293

CALCULATED PROPERTIES

• Acid pKa: 15.25663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2356453
• LogD (pH = 7.4): -2.7809699
• Log P: -0.21290687
• Molar Refractivity: 32.6025 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

• Melting Point: 108-113°C

Safety Information

• Storage Warning: Corrosive/Store under Argon