1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride

• ChemBase ID: 101106
• Molecular Formular: C7H16Cl2N2O2
• Molecular Mass: 231.12014
• Monoisotopic Mass: 230.05888312
• SMILES: C1(N(CCN(C1)C)C)C(=O)O.Cl.Cl
• Canonical SMILES: CN1CCN(C(C1)C(=O)O)C.Cl.Cl
• InChI: InChI=1S/C7H14N2O2.2ClH/c1-8-3-4-9(2)6(5-8)7(10)11;;/h6H,3-5H2,1-2H3,(H,10,11);2*1H
• InChIKey: UPJQXMOMHHDOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride
• Synonyms: 1,4-dimethylpiperazine-2-carboxylic acid dihydrochloride

Database IDs

• CAS Number: 1174064-55-1
• MDL Number: MFCD13151977
• PubChem SID: 162088204
• PubChem CID: 45594293

CALCULATED PROPERTIES

• Acid pKa: 0.91885746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0034428
• LogD (pH = 7.4): -3.004735
• Log P: -3.0000136
• Molar Refractivity: 41.8681 cm^3
• Polarizability: 16.48107 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%