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

• ChemBase ID: 257867
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1(noc(c1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1cccnc1
• InChI: InChI=1S/C9H6N2O3/c12-9(13)7-4-8(14-11-7)6-2-1-3-10-5-6/h1-5H,(H,12,13)
• InChIKey: RAKJDFVYCYOGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07377114
• PubChem SID: 164313777
• PubChem CID: 16783455

CALCULATED PROPERTIES

• Acid pKa: 3.6415133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8505647
• LogD (pH = 7.4): -2.4632382
• Log P: 0.14845172
• Molar Refractivity: 47.241 cm^3
• Polarizability: 18.7382 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%