[(1r,4r)-4-aminocyclohexyl]methanol

• ChemBase ID: 159945
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1C[C@@H](CC[C@H]1CO)N
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)N
• InChI: InChI=1S/C7H15NO/c8-7-3-1-6(5-9)2-4-7/h6-7,9H,1-5,8H2/t6-,7-
• InChIKey: GHUJZOFJZVGTSN-LJGSYFOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1r,4r)-4-aminocyclohexyl]methanol
• IUPAC Traditional name: [(1r,4r)-4-aminocyclohexyl]methanol
• Synonyms: (trans-4-Aminocyclohexyl)methanol; trans 4-Aminocyclohexanemethanol; trans-(4-aminocyclohexyl)methanol

Database IDs

• CAS Number: 1467-84-1
• MDL Number: MFCD12407131
• PubChem SID: 162254080
• PubChem CID: 424390

CALCULATED PROPERTIES

• Acid pKa: 17.642998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9258382
• LogD (pH = 7.4): -2.6407533
• Log P: 0.10210588
• Molar Refractivity: 37.3333 cm^3
• Polarizability: 15.038956 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 146-148°C
• Hydrophobicity(logP): -0.101

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - A603535

Metabolites of 1-(2-chloroethyl)-3-(trans-4-methylcyclohexyl)-1-nitrosourea (Me CCNU).

REFERENCES

• Kohlhepp, S.J., et al.: Drug Metab. Dispos., 9, 135 (1981).