piperazine-2,5-dicarboxylic acid

• ChemBase ID: 816267
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: C1(CNC(CN1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1NCC(NC1)C(=O)O
• InChI: InChI=1S/C6H10N2O4/c9-5(10)3-1-7-4(2-8-3)6(11)12/h3-4,7-8H,1-2H2,(H,9,10)(H,11,12)
• InChIKey: FBYDNPVPBDAFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperazine-2,5-dicarboxylic acid
• IUPAC Traditional name: piperazine-2,5-dicarboxylic acid
• Synonyms: PIPERAZINE-2,5-DICARBOXYLIC ACID

Database IDs

• CAS Number: 89601-10-5

CALCULATED PROPERTIES

• Acid pKa: 0.5313453
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -6.038773
• LogD (pH = 7.4): -7.2126765
• Log P: -5.6175737
• Molar Refractivity: 37.1086 cm^3
• Polarizability: 15.324482 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%