4-methylpiperazine-2-carboxylic acid

• ChemBase ID: 310479
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C1(C(=O)O)NCCN(C1)C
• Canonical SMILES: CN1CC(NCC1)C(=O)O
• InChI: InChI=1S/C6H12N2O2/c1-8-3-2-7-5(4-8)6(9)10/h5,7H,2-4H2,1H3,(H,9,10)
• InChIKey: LJMBMKKMKAFQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-methylpiperazine-2-carboxylic acid
• Synonyms: 4-methylpiperazine-2-carboxylic acid

Database IDs

• CAS Number: 721876-16-0
• MDL Number: MFCD09037922

CALCULATED PROPERTIES

• 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