2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 244855
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(c(onc1C)C)CSc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1SCc1c(C)noc1C
• InChI: InChI=1S/C12H12N2O3S/c1-7-10(8(2)17-14-7)6-18-11-9(12(15)16)4-3-5-13-11/h3-5H,6H2,1-2H3,(H,15,16)
• InChIKey: NGIXNFYAERHBRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(dimethyl-1,2-oxazol-4-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[(3,5-dimethylisoxazol-4-yl)methyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD06655262
• PubChem SID: 164300765
• PubChem CID: 2531871

CALCULATED PROPERTIES

• Acid pKa: 3.6999333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10807896
• LogD (pH = 7.4): -1.3714325
• Log P: 1.7901746
• Molar Refractivity: 70.0747 cm^3
• Polarizability: 25.82701 Å^3
• Polar Surface Area: 76.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.23

Product Information

• Purity: 95%