N-phenylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 251372
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: C(=O)(N1CCNCC1)Nc1ccccc1.Cl
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccccc1.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c15-11(14-8-6-12-7-9-14)13-10-4-2-1-3-5-10;/h1-5,12H,6-9H2,(H,13,15);1H
• InChIKey: UZABGZZRNRUJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: N-phenylpiperazine-1-carboxamide hydrochloride
• Synonyms: N-phenylpiperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD07687252
• PubChem SID: 164307282
• PubChem CID: 16265344

CALCULATED PROPERTIES

• Acid pKa: 13.409238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4824258
• LogD (pH = 7.4): 0.23095115
• Log P: 0.7888344
• Molar Refractivity: 60.1465 cm^3
• Polarizability: 22.663597 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 - 282°C
• Hydrophobicity(logP): 0.793

Product Information

• Purity: 95%
• Salt Data: HCl