(2-aminocyclohexyl)methanol

• ChemBase ID: 277903
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: C1(C(N)CCCC1)CO
• Canonical SMILES: OCC1CCCCC1N
• InChI: InChI=1S/C7H15NO/c8-7-4-2-1-3-6(7)5-9/h6-7,9H,1-5,8H2
• InChIKey: GCWPGEWXYDEQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-aminocyclohexyl)methanol
• IUPAC Traditional name: (2-aminocyclohexyl)methanol
• Synonyms: (2-aminocyclohexyl)methanol; TRANS-(2-AMINO-CYCLOHEXYL)-METHANOL; CIS-(2-AMINO-CYCLOHEXYL)-METHANOL

Database IDs

• CAS Number: 5691-21-4; 5691-15-6
• MDL Number: MFCD19982449
• PubChem SID: 164333813
• PubChem CID: 544863

CALCULATED PROPERTIES

• Acid pKa: 15.42337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8784895
• LogD (pH = 7.4): -2.4083989
• Log P: 0.1436626
• Molar Refractivity: 37.2345 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

• Melting Point: 132 - 135°C
• Hydrophobicity(logP): 0.535

Product Information

• Purity: 95%; 98%