2-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide

• ChemBase ID: 240037
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: C(=O)(c1c(nccc1)Cl)Nc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C10H8ClN3O2/c1-6-5-8(14-16-6)13-10(15)7-3-2-4-12-9(7)11/h2-5H,1H3,(H,13,14,15)
• InChIKey: BTAPFKORZUBJMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(5-methyl-1,2-oxazol-3-yl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD00245702
• PubChem SID: 164295947
• PubChem CID: 2757905

CALCULATED PROPERTIES

• Acid pKa: 7.505707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.826187
• LogD (pH = 7.4): 1.5954962
• Log P: 1.8302443
• Molar Refractivity: 62.2059 cm^3
• Polarizability: 21.851212 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.327

Product Information

• Purity: 95%