2-(pyrimidin-4-yl)acetic acid

• ChemBase ID: 67246
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: C(=O)(Cc1ncncc1)O
• Canonical SMILES: OC(=O)Cc1ccncn1
• InChI: InChI=1S/C6H6N2O2/c9-6(10)3-5-1-2-7-4-8-5/h1-2,4H,3H2,(H,9,10)
• InChIKey: INKXJLOOBMPRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-4-yl)acetic acid
• IUPAC Traditional name: pyrimidin-4-ylacetic acid
• Synonyms: Pyrimidin-4-yl-acetic acid

Database IDs

• CAS Number: 325491-53-0
• MDL Number: MFCD06796208
• PubChem SID: 162032982
• PubChem CID: 21486925

CALCULATED PROPERTIES

• Acid pKa: 3.1535854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2739644
• LogD (pH = 7.4): -3.3843596
• Log P: -0.047650836
• Molar Refractivity: 33.6579 cm^3
• Polarizability: 12.804413 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%