azepane-1-carboxamide

• ChemBase ID: 231837
• Molecular Formular: C7H14N2O
• Molecular Mass: 142.19886
• Monoisotopic Mass: 142.11061308
• SMILES: C(=O)(N1CCCCCC1)N
• Canonical SMILES: NC(=O)N1CCCCCC1
• InChI: InChI=1S/C7H14N2O/c8-7(10)9-5-3-1-2-4-6-9/h1-6H2,(H2,8,10)
• InChIKey: YQRJTOFQAJAHEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepane-1-carboxamide
• IUPAC Traditional name: azepane-1-carboxamide
• Synonyms: Azepane-1-carboxylic acid amide

Database IDs

• CAS Number: 67651-47-2
• MDL Number: MFCD03982154
• PubChem SID: 164287747
• PubChem CID: 3715203

CALCULATED PROPERTIES

• Acid pKa: 16.304567
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.37845296
• LogD (pH = 7.4): 0.37845308
• Log P: 0.37845308
• Molar Refractivity: 39.679 cm^3
• Polarizability: 15.2490015 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%