1-acetylpiperazine-2-carboxamide dihydrochloride

• ChemBase ID: 62715
• Molecular Formular: C7H15Cl2N3O2
• Molecular Mass: 244.1189
• Monoisotopic Mass: 243.0541321
• SMILES: N1(C(C(=O)N)CNCC1)C(=O)C.Cl.Cl
• Canonical SMILES: CC(=O)N1CCNCC1C(=O)N.Cl.Cl
• InChI: InChI=1S/C7H13N3O2.2ClH/c1-5(11)10-3-2-9-4-6(10)7(8)12;;/h6,9H,2-4H2,1H3,(H2,8,12);2*1H
• InChIKey: XWKVYZFFTAVEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetylpiperazine-2-carboxamide dihydrochloride
• IUPAC Traditional name: 1-acetylpiperazine-2-carboxamide dihydrochloride
• Synonyms: 1-Acetyl-piperazine-2-carboxylic acid amide dihydrochloride

Database IDs

• MDL Number: MFCD21606051
• PubChem SID: 162028454
• PubChem CID: 71298792

CALCULATED PROPERTIES

• Acid pKa: 15.9798565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8090553
• LogD (pH = 7.4): -2.4026659
• Log P: -2.2358675
• Molar Refractivity: 42.6668 cm^3
• Polarizability: 16.899183 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false