5-methyl-3-(pyridin-4-yl)-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 16610
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(c(on1)C)C(=O)O)c1ccncc1
• Canonical SMILES: OC(=O)c1c(C)onc1c1ccncc1
• InChI: InChI=1S/C10H8N2O3/c1-6-8(10(13)14)9(12-15-6)7-2-4-11-5-3-7/h2-5H,1H3,(H,13,14)
• InChIKey: WHOBCXXYJKABST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(pyridin-4-yl)-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-3-(pyridin-4-yl)-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-Methyl-3-pyridin-4-yl-isoxazole-4-carboxylic acid; 5-methyl-3-(pyridin-4-yl)-1,2-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 90771-23-6
• MDL Number: MFCD06589776
• PubChem SID: 160979917
• PubChem CID: 656040

CALCULATED PROPERTIES

• Acid pKa: 4.008791
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.571138
• LogD (pH = 7.4): -2.1889343
• Log P: 0.6084764
• Molar Refractivity: 52.5132 cm^3
• Polarizability: 20.487137 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.192

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%