N-methylpiperazine-1-carboxamide hydrochloride

• ChemBase ID: 285739
• Molecular Formular: C6H14ClN3O
• Molecular Mass: 179.64786
• Monoisotopic Mass: 179.08253976
• SMILES: C(=O)(N1CCNCC1)NC.Cl
• Canonical SMILES: CNC(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C6H13N3O.ClH/c1-7-6(10)9-4-2-8-3-5-9;/h8H,2-5H2,1H3,(H,7,10);1H
• InChIKey: LGBOFSPUMGFASV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990479
• PubChem SID: 180671270
• PubChem CID: 11672769

CALCULATED PROPERTIES

• Acid pKa: 15.756902
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5000086
• LogD (pH = 7.4): -1.7866284
• Log P: -1.228734
• Molar Refractivity: 38.5881 cm^3
• Polarizability: 14.944566 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): -0.267

Product Information

• Purity: 95%