4-aminocyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 270518
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C(=O)(C1CCC(N)CC1)N.Cl
• Canonical SMILES: NC1CCC(CC1)C(=O)N.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h5-6H,1-4,8H2,(H2,9,10);1H
• InChIKey: IPNQNRNCZHLKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminocyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-aminocyclohexane-1-carboxamide hydrochloride
• Synonyms: 4-aminocyclohexane-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD17480412
• PubChem SID: 164326428
• PubChem CID: 50988683

CALCULATED PROPERTIES

• Acid pKa: 16.734129
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4332256
• LogD (pH = 7.4): -2.9812353
• 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: 279 - 281°C
• Hydrophobicity(logP): -1.07

Product Information

• Purity: 95%