2-aminocyclohexane-1-carboxamide hydrochloride

• ChemBase ID: 55197
• Molecular Formular: C7H15ClN2O
• Molecular Mass: 178.6598
• Monoisotopic Mass: 178.08729079
• SMILES: C1CCC(C(C1)C(=O)N)N.Cl
• Canonical SMILES: NC1CCCCC1C(=O)N.Cl
• InChI: InChI=1S/C7H14N2O.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h5-6H,1-4,8H2,(H2,9,10);1H
• InChIKey: CHFHYQUMEXHWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminocyclohexane-1-carboxamide hydrochloride
• IUPAC Traditional name: 2-aminocyclohexane-1-carboxamide hydrochloride
• Synonyms: 2-Aminocyclohexanecarboxamide hydrochloride; 2-aminocyclohexane-1-carboxamide hydrochloride

Database IDs

• CAS Number: 115014-77-2
• MDL Number: MFCD13368260
• PubChem SID: 162059960
• PubChem CID: 53396840

CALCULATED PROPERTIES

• Acid pKa: 16.709364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2325113
• LogD (pH = 7.4): -2.2217443
• Log P: -0.25447896
• Molar Refractivity: 38.8411 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: 232 - 234°C
• Hydrophobicity(logP): -0.152

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%