N-(3-chlorophenyl)piperazine-1-carboxamide hydrochloride

• ChemBase ID: 256482
• Molecular Formular: C11H15Cl2N3O
• Molecular Mass: 276.1623
• Monoisotopic Mass: 275.05921748
• SMILES: C(=O)(N1CCNCC1)Nc1cc(Cl)ccc1.Cl
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C11H14ClN3O.ClH/c12-9-2-1-3-10(8-9)14-11(16)15-6-4-13-5-7-15;/h1-3,8,13H,4-7H2,(H,14,16);1H
• InChIKey: JXILOJFETPZDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)piperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-chlorophenyl)piperazine-1-carboxamide hydrochloride
• Synonyms: N-(3-chlorophenyl)piperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD10686902
• PubChem SID: 164312392
• PubChem CID: 42933704

CALCULATED PROPERTIES

• Acid pKa: 13.082946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.87838113
• LogD (pH = 7.4): 0.8349954
• Log P: 1.3928791
• Molar Refractivity: 64.9513 cm^3
• Polarizability: 24.548805 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): 1.808

Product Information

• Purity: 95%