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

• ChemBase ID: 19044
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(nc(nc1C)C)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(C)nc(nc1O)C
• InChI: InChI=1S/C8H10N2O3/c1-4-6(3-7(11)12)8(13)10-5(2)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
• InChIKey: VOOQEOLOKRTHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5536-40-3
• MDL Number: MFCD03192764
• PubChem SID: 160982351
• PubChem CID: 1084363

CALCULATED PROPERTIES

• Acid pKa: 3.3360724
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4115486
• LogD (pH = 7.4): -2.7170491
• Log P: 0.57200634
• Molar Refractivity: 45.5402 cm^3
• Polarizability: 16.973299 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

Product Information

• Empirical Formula (Hill Notation): C8H10N2O3

DETAILS

Sigma Aldrich - CBR00564

Other Notes
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Legal Information
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