1-aminocyclohexane-1-carboxamide

• ChemBase ID: 57880
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C1CCC(CC1)(N)C(=O)N
• Canonical SMILES: NC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C7H14N2O/c8-6(10)7(9)4-2-1-3-5-7/h1-5,9H2,(H2,8,10)
• InChIKey: GQEXBJOPGJUKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 17324-90-2
• MDL Number: MFCD04971869
• PubChem SID: 162062643
• PubChem CID: 11240548

CALCULATED PROPERTIES

• Acid pKa: 16.42897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7575357
• LogD (pH = 7.4): -1.2949688
• Log P: 0.07299951
• Molar Refractivity: 38.8796 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

• Hydrophobicity(logP): 0.06

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%