piperazine-1-carboxamide hydrochloride

• ChemBase ID: 23984
• Molecular Formular: C5H12ClN3O
• Molecular Mass: 165.62128
• Monoisotopic Mass: 165.0668897
• SMILES: N1(CCNCC1)C(=O)N.Cl
• Canonical SMILES: NC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C5H11N3O.ClH/c6-5(9)8-3-1-7-2-4-8;/h7H,1-4H2,(H2,6,9);1H
• InChIKey: UVYKKFKLOUEFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: piperazine-1-carboxamide hydrochloride
• Synonyms: Piperazine-1-carboxylic acid amide hydrochloride; piperazine-1-carboxamide hydrochloride

Database IDs

• CAS Number: 474711-89-2
• MDL Number: MFCD06408948
• PubChem SID: 160987291
• PubChem CID: 2769700

CALCULATED PROPERTIES

• Acid pKa: 16.105839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7236938
• LogD (pH = 7.4): -2.010312
• Log P: -1.4524101
• Molar Refractivity: 33.6914 cm^3
• Polarizability: 13.11384 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -1.633

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%