2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 249612
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: c1(c(SCc2noc(c2)C)nccc1)C(=O)O
• Canonical SMILES: Cc1onc(c1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C11H10N2O3S/c1-7-5-8(13-16-7)6-17-10-9(11(14)15)3-2-4-12-10/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: BKCSWMINXLOCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[(5-methylisoxazol-3-yl)methyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD07310146
• PubChem SID: 164305522
• PubChem CID: 4962531

CALCULATED PROPERTIES

• Acid pKa: 3.6950698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14974657
• LogD (pH = 7.4): -1.6290584
• Log P: 1.5486264
• Molar Refractivity: 65.0594 cm^3
• Polarizability: 24.07583 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.061

Product Information

• Purity: 95%