4-methylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 266431
• Molecular Formular: C6H14ClN3O
• Molecular Mass: 179.64786
• Monoisotopic Mass: 179.08253976
• SMILES: C(=O)(N1CCN(CC1)C)N.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)N.Cl
• InChI: InChI=1S/C6H13N3O.ClH/c1-8-2-4-9(5-3-8)6(7)10;/h2-5H2,1H3,(H2,7,10);1H
• InChIKey: WTQZIQCRTIDCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-1-carboxamide hydrochloride
• IUPAC Traditional name: 4-methylpiperazine-1-carboxamide hydrochloride
• Synonyms: 4-methylpiperazine-1-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD15209671
• PubChem SID: 164322341
• PubChem CID: 47002697

CALCULATED PROPERTIES

• Acid pKa: 16.191578
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7402968
• LogD (pH = 7.4): -1.2696356
• Log P: -1.0693622
• Molar Refractivity: 38.9861 cm^3
• Polarizability: 14.944566 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -1.058

Product Information

• Purity: 95%