2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetic acid

• ChemBase ID: 250738
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(nc(nc1C)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc(nc1C)O
• InChI: InChI=1S/C8H10N2O3/c1-4-6(3-7(11)12)5(2)10-8(13)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: BZHPNUFOKOBIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetic acid
• Synonyms: (2-hydroxy-4,6-dimethylpyrimidin-5-yl)acetic acid

Database IDs

• MDL Number: MFCD07686057
• PubChem SID: 164306648
• PubChem CID: 7063871

CALCULATED PROPERTIES

• Acid pKa: 3.392106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7721304
• LogD (pH = 7.4): -3.0800872
• Log P: 0.3254448
• Molar Refractivity: 45.1398 cm^3
• Polarizability: 16.977762 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%