N-phenylpiperazine-1-carboxamide

• ChemBase ID: 61424
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: N1(CCNCC1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCNCC1)Nc1ccccc1
• InChI: InChI=1S/C11H15N3O/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)
• InChIKey: YEQDVKYOHVLZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: N-phenylpiperazine-1-carboxamide
• Synonyms: N-Phenylpiperazine-1-carboxamide 95%; N-[(Piperazin-1-yl)carbonyl]aniline; 1-(Phenylcarbamoyl)piperazine; Piperazine-1-carboxylic acid phenylamide

Database IDs

• CAS Number: 115994-87-1
• MDL Number: MFCD01593572
• PubChem SID: 162027165
• PubChem CID: 7015289

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

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%