2-(6-hydroxy-2-methylpyrimidin-4-yl)acetic acid

• ChemBase ID: 31855
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1c(cc(nc1C)CC(=O)O)O
• Canonical SMILES: OC(=O)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C7H8N2O3/c1-4-8-5(3-7(11)12)2-6(10)9-4/h2H,3H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: YMCAGFVUHPRWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2-methylpyrimidin-4-yl)acetic acid
• IUPAC Traditional name: (6-hydroxy-2-methylpyrimidin-4-yl)acetic acid
• Synonyms: (6-Hydroxy-2-methyl-pyrimidin-4-yl)-acetic acid

Database IDs

• MDL Number: MFCD08703170
• PubChem SID: 160995162
• PubChem CID: 20451298

CALCULATED PROPERTIES

• Acid pKa: 3.1051536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.436857
• LogD (pH = 7.4): -2.5760381
• Log P: 0.93735105
• Molar Refractivity: 40.5767 cm^3
• Polarizability: 15.229144 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false