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

• ChemBase ID: 262428
• Molecular Formular: C12H17Cl2N3O
• Molecular Mass: 290.18888
• Monoisotopic Mass: 289.07486754
• SMILES: C(=O)(N1CCCNCC1)Nc1ccc(Cl)cc1.Cl
• Canonical SMILES: Clc1ccc(cc1)NC(=O)N1CCNCCC1.Cl
• InChI: InChI=1S/C12H16ClN3O.ClH/c13-10-2-4-11(5-3-10)15-12(17)16-8-1-6-14-7-9-16;/h2-5,14H,1,6-9H2,(H,15,17);1H
• InChIKey: MQHUDQRGBKEHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913160
• PubChem SID: 164318338
• PubChem CID: 45792068

CALCULATED PROPERTIES

• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.380066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4251754
• LogD (pH = 7.4): 0.20828822
• Log P: 1.4528388
• Molar Refractivity: 69.8167 cm^3
• Polarizability: 26.380482 Å^3

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.686

Product Information

• Purity: 95%