2-amino-1-cyclohexylethan-1-ol

• ChemBase ID: 256324
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C1(C(O)CN)CCCCC1
• Canonical SMILES: NCC(C1CCCCC1)O
• InChI: InChI=1S/C8H17NO/c9-6-8(10)7-4-2-1-3-5-7/h7-8,10H,1-6,9H2
• InChIKey: MSIAFRBGOYFCND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-cyclohexylethan-1-ol
• IUPAC Traditional name: 2-amino-1-cyclohexylethanol
• Synonyms: 2-amino-1-cyclohexylethan-1-ol

Database IDs

• MDL Number: MFCD13687632
• PubChem SID: 164312234
• PubChem CID: 11990554

CALCULATED PROPERTIES

• Acid pKa: 14.596842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1375582
• LogD (pH = 7.4): -1.2697909
• Log P: 0.85848945
• Molar Refractivity: 41.6263 cm^3
• Polarizability: 16.88203 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%