N-(4-methylphenyl)piperazine-1-carboxamide hydrochloride

• ChemBase ID: 283040
• Molecular Formular: C12H18ClN3O
• Molecular Mass: 255.74382
• Monoisotopic Mass: 255.11383989
• SMILES: C(=O)(N1CCNCC1)Nc1ccc(cc1)C.Cl
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccc(cc1)C.Cl
• InChI: InChI=1S/C12H17N3O.ClH/c1-10-2-4-11(5-3-10)14-12(16)15-8-6-13-7-9-15;/h2-5,13H,6-9H2,1H3,(H,14,16);1H
• InChIKey: ZIPDTSGUFMBEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)piperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-methylphenyl)piperazine-1-carboxamide hydrochloride
• Synonyms: N-(4-methylphenyl)piperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD20441726
• PubChem SID: 180668571
• PubChem CID: 54595592

CALCULATED PROPERTIES

• Acid pKa: 13.780579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9690045
• LogD (pH = 7.4): 0.7443728
• Log P: 1.3022559
• Molar Refractivity: 65.1877 cm^3
• Polarizability: 24.427505 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 287 - 289°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%