rel-(1r,4r)-4-aminocyclohexan-1-ol

• ChemBase ID: 815845
• Molecular Formular: C6H13NO
• Molecular Mass: 115.17352
• Monoisotopic Mass: 115.09971404
• SMILES: [C@@H]1(CC[C@@H](CC1)N)O
• 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-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-aminocyclohexan-1-ol
• IUPAC Traditional name: rel-(1r,4r)-4-aminocyclohexan-1-ol
• Synonyms: TRANS-4-AMINOCYCLOHEXANOL

Database IDs

• CAS Number: 247489-62-9

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

Product Information

• Purity: 98%