2-(piperazin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 803593
• Molecular Formular: C9H12N4O2
• Molecular Mass: 208.21718
• Monoisotopic Mass: 208.09602564
• SMILES: c1(cnc(nc1)N1CCNCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(nc1)N1CCNCC1
• InChI: InChI=1S/C9H12N4O2/c14-8(15)7-5-11-9(12-6-7)13-3-1-10-2-4-13/h5-6,10H,1-4H2,(H,14,15)
• InChIKey: PFQZXLDMZUMMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(piperazin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-PIPERAZIN-1-YLPYRIMIDINE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.858158
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.5196123
• LogD (pH = 7.4): -2.530474
• Log P: -2.5146127
• Molar Refractivity: 55.1085 cm^3
• Polarizability: 20.240845 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%