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

• ChemBase ID: 239928
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c(noc1C)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)onc1c1ccccn1
• InChI: InChI=1S/C10H8N2O3/c1-6-8(10(13)14)9(12-15-6)7-4-2-3-5-11-7/h2-5H,1H3,(H,13,14)
• InChIKey: MIFBBWWDOGDMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06589774
• PubChem SID: 164295838
• PubChem CID: 3146138

CALCULATED PROPERTIES

• Acid pKa: 3.9029808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20674446
• LogD (pH = 7.4): -1.815918
• Log P: 1.396189
• Molar Refractivity: 52.1412 cm^3
• Polarizability: 20.49539 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.402

Product Information

• Purity: 95%