2-(pyrimidin-5-yl)acetic acid

• ChemBase ID: 68497
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1ncc(cn1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cncnc1
• InChI: InChI=1S/C6H6N2O2/c9-6(10)1-5-2-7-4-8-3-5/h2-4H,1H2,(H,9,10)
• InChIKey: HEEUMCHKVXTQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-5-yl)acetic acid
• IUPAC Traditional name: pyrimidin-5-ylacetic acid
• Synonyms: 5-Pyrimidineacetic acid; Pyrimidin-5-ylacetic acid

Database IDs

• CAS Number: 5267-07-2
• MDL Number: MFCD09608122
• PubChem SID: 162034228
• PubChem CID: 21471675

CALCULATED PROPERTIES

• Acid pKa: 3.167157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6489003
• LogD (pH = 7.4): -3.768402
• Log P: -0.31251624
• Molar Refractivity: 34.0299 cm^3
• Polarizability: 12.8039465 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%