4-methylpiperazine-2-carboxylic acid dihydrochloride

• ChemBase ID: 811934
• Molecular Formular: C6H14Cl2N2O2
• Molecular Mass: 217.09356
• Monoisotopic Mass: 216.04323306
• SMILES: Cl.Cl.C1(CN(CCN1)C)C(=O)O
• Canonical SMILES: CN1CCNC(C1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C6H12N2O2.2ClH/c1-8-3-2-7-5(4-8)6(9)10;;/h5,7H,2-4H2,1H3,(H,9,10);2*1H
• InChIKey: NXIVGAYIUBHNQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 4-methylpiperazine-2-carboxylic acid dihydrochloride
• Synonyms: 4-METHYL-PIPERAZINE-2-CARBOXYLIC ACID DIHYDROCHLORIDE

Database IDs

• CAS Number: 75944-99-9

CALCULATED PROPERTIES

• Acid pKa: 1.2055162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2053597
• LogD (pH = 7.4): -3.2003517
• Log P: -3.198297
• Molar Refractivity: 36.5734 cm^3
• Polarizability: 14.650133 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%