1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 289733
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: O=C(C1N(C)CCNC1)O
• Canonical SMILES: CN1CCNCC1C(=O)O
• InChI: InChI=1S/C6H12N2O2/c1-8-3-2-7-4-5(8)6(9)10/h5,7H,2-4H2,1H3,(H,9,10)
• InChIKey: CCOAGJXNPXLMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methylpiperazine-2-carboxylic acid
• Synonyms: 1-Methylpiperazine-2-carboxylic acid; 1-methyl-2-piperazinecarboxylic acid

Database IDs

• CAS Number: 1246609-06-2
• MDL Number: MFCD09029212
• PubChem SID: 180675264
• PubChem CID: 22660596

CALCULATED PROPERTIES

• Acid pKa: 1.1302264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5062947
• LogD (pH = 7.4): -3.2924368
• Log P: -3.2964418
• 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: 95+%