N-phenyl-1,4-diazepane-1-carboxamide hydrochloride

• ChemBase ID: 257462
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(N1CCCNCC1)Nc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCCC1)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c16-12(14-11-5-2-1-3-6-11)15-9-4-7-13-8-10-15;/h1-3,5-6,13H,4,7-10H2,(H,14,16);1H
• InChIKey: KGLVELYAJMJVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505444
• PubChem SID: 164313372
• PubChem CID: 42886604

CALCULATED PROPERTIES

• Acid pKa: 13.416784
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.02922
• LogD (pH = 7.4): -0.39575645
• Log P: 0.84879416
• Molar Refractivity: 65.0119 cm^3
• Polarizability: 24.505367 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 0.671

Product Information

• Purity: 95%