pyrimidine-4,6-dicarboxylic acid

• ChemBase ID: 288707
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: OC(=O)c1cc(ncn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncnc(c1)C(=O)O
• InChI: InChI=1S/C6H4N2O4/c9-5(10)3-1-4(6(11)12)8-2-7-3/h1-2H,(H,9,10)(H,11,12)
• InChIKey: XIEOKRXVAACBHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4,6-dicarboxylic acid
• IUPAC Traditional name: pyrimidine-4,6-dicarboxylic acid
• Synonyms: Pyrimidine-4,6-dicarboxylic acid

Database IDs

• CAS Number: 16490-02-1
• MDL Number: MFCD00094473
• PubChem SID: 180674238
• PubChem CID: 239360

CALCULATED PROPERTIES

• Acid pKa: 3.1257043
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8979785
• LogD (pH = 7.4): -6.6111393
• Log P: 0.13660192
• Molar Refractivity: 36.4907 cm^3
• Polarizability: 13.498448 Å^3
• Polar Surface Area: 100.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%