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

• ChemBase ID: 256495
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: C(=O)(N1CCNCC1)Nc1ccc(Cl)cc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H14ClN3O.ClH/c12-9-1-3-10(4-2-9)14-11(16)15-7-5-13-6-8-15;/h1-4,13H,5-8H2,(H,14,16);1H
• InChIKey: VFLTUXXIJBPPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686905
• PubChem SID: 164312405
• PubChem CID: 42891600

CALCULATED PROPERTIES

• Acid pKa: 13.37259
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8783812
• LogD (pH = 7.4): 0.8349958
• Log P: 1.3928791
• Molar Refractivity: 64.9513 cm^3
• Polarizability: 24.544962 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%