N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide hydrochloride

• ChemBase ID: 266158
• Molecular Formular: C12H17Cl2N3O
• Molecular Mass: 290.18888
• Monoisotopic Mass: 289.07486754
• SMILES: C(=O)(N1CCCNCC1)Nc1cc(Cl)ccc1.Cl
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H16ClN3O.ClH/c13-10-3-1-4-11(9-10)15-12(17)16-7-2-5-14-6-8-16;/h1,3-4,9,14H,2,5-8H2,(H,15,17);1H
• InChIKey: JABMDIHFYQJEEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide hydrochloride
• Synonyms: N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD15209602
• PubChem SID: 164322068
• PubChem CID: 47002607

CALCULATED PROPERTIES

• Acid pKa: 13.089879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4251753
• LogD (pH = 7.4): 0.20828806
• Log P: 1.4528388
• Molar Refractivity: 69.8167 cm^3
• Polarizability: 26.384346 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%