4-methylpiperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62698
• Molecular Formular: C6H15Cl2N3O
• Molecular Mass: 216.1088
• Monoisotopic Mass: 215.05921748
• SMILES: C1(C(=O)N)NCCN(C1)C.Cl.Cl
• Canonical SMILES: CN1CCNC(C1)C(=O)N.Cl.Cl
• InChI: InChI=1S/C6H13N3O.2ClH/c1-9-3-2-8-5(4-9)6(7)10;;/h5,8H,2-4H2,1H3,(H2,7,10);2*1H
• InChIKey: GGMLBQNPYBQXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 4-methylpiperazine-2-carboxamide dihydrochloride
• Synonyms: 4-Methyl-piperazine-2-carboxylic acid amide dihydrochloride

Database IDs

• MDL Number: MFCD21606046
• PubChem SID: 162028437
• PubChem CID: 71298786

CALCULATED PROPERTIES

• Acid pKa: 16.354206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5069494
• LogD (pH = 7.4): -2.8265495
• Log P: -1.4627619
• Molar Refractivity: 38.3956 cm^3
• Polarizability: 15.323374 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false