3-aminocyclohexane-1-carboxamide

• ChemBase ID: 267915
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C(=O)(C1CC(N)CCC1)N
• Canonical SMILES: NC1CCCC(C1)C(=O)N
• InChI: InChI=1S/C7H14N2O/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4,8H2,(H2,9,10)
• InChIKey: FNMALDXUUZQFPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminocyclohexane-1-carboxamide
• IUPAC Traditional name: 3-aminocyclohexane-1-carboxamide
• Synonyms: 3-aminocyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD09734696
• PubChem SID: 164323825
• PubChem CID: 16787928

CALCULATED PROPERTIES

• Acid pKa: 16.73326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.434912
• LogD (pH = 7.4): -3.0310614
• Log P: -0.41038644
• Molar Refractivity: 38.9951 cm^3
• Polarizability: 15.631624 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.364

Product Information

• Purity: 95%