N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide hydrochloride

• ChemBase ID: 259626
• Molecular Formular: C12H17Cl2N3O
• Molecular Mass: 290.18888
• Monoisotopic Mass: 289.07486754
• SMILES: C(=O)(N1CCNCC1)Nc1cc(c(cc1)C)Cl.Cl
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccc(c(c1)Cl)C.Cl
• InChI: InChI=1S/C12H16ClN3O.ClH/c1-9-2-3-10(8-11(9)13)15-12(17)16-6-4-14-5-7-16;/h2-3,8,14H,4-7H2,1H3,(H,15,17);1H
• InChIKey: FMNJZSKZUNKMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide hydrochloride
• Synonyms: N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD11858111
• PubChem SID: 164315536
• PubChem CID: 42933711

CALCULATED PROPERTIES

• Acid pKa: 13.46861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3649598
• LogD (pH = 7.4): 1.3484173
• Log P: 1.9063005
• Molar Refractivity: 69.9925 cm^3
• Polarizability: 26.308386 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%