N,1-dimethylpiperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62694
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: C1(N(CCNC1)C)C(=O)NC.Cl.Cl
• Canonical SMILES: CNC(=O)C1CNCCN1C.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c1-8-7(11)6-5-9-3-4-10(6)2;;/h6,9H,3-5H2,1-2H3,(H,8,11);2*1H
• InChIKey: KFCWDLURZUJBKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethylpiperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N,1-dimethylpiperazine-2-carboxamide dihydrochloride
• Synonyms: 1-Methyl-piperazine-2-carboxylic acid methylamide dihydrochloride

Database IDs

• MDL Number: MFCD21606043
• PubChem SID: 162028433
• PubChem CID: 71298783

CALCULATED PROPERTIES

• Acid pKa: 15.973931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.0577073
• LogD (pH = 7.4): -2.372538
• Log P: -1.2390858
• Molar Refractivity: 43.2923 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false