1,4-diazepane-1-carboxamide

• ChemBase ID: 268278
• Molecular Formular: C6H13N3O
• Molecular Mass: 143.18692
• Monoisotopic Mass: 143.10586205
• SMILES: C(=O)(N1CCCNCC1)N
• Canonical SMILES: NC(=O)N1CCNCCC1
• InChI: InChI=1S/C6H13N3O/c7-6(10)9-4-1-2-8-3-5-9/h8H,1-5H2,(H2,7,10)
• InChIKey: QDYWEAYMBBJBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 1,4-diazepane-1-carboxamide
• Synonyms: 1,4-diazepane-1-carboxamide

Database IDs

• MDL Number: MFCD09044402
• PubChem SID: 164324188
• PubChem CID: 16772094

CALCULATED PROPERTIES

• Acid pKa: 16.19447
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.2704725
• LogD (pH = 7.4): -2.6370132
• Log P: -1.3924503
• Molar Refractivity: 38.5568 cm^3
• Polarizability: 14.944566 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.865

Product Information

• Purity: 95%