2-chloro-N-(4-cyano-3-methyl-1,2-oxazol-5-yl)pyridine-3-carboxamide

• ChemBase ID: 297510
• Molecular Formular: C11H7ClN4O2
• Molecular Mass: 262.65188
• Monoisotopic Mass: 262.02575316
• SMILES: Cc1c(c(on1)NC(=O)c1cccnc1Cl)C#N
• Canonical SMILES: N#Cc1c(onc1C)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H7ClN4O2/c1-6-8(5-13)11(18-16-6)15-10(17)7-3-2-4-14-9(7)12/h2-4H,1H3,(H,15,17)
• InChIKey: YTTQYTLIKSFZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-cyano-3-methyl-1,2-oxazol-5-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(4-cyano-3-methyl-1,2-oxazol-5-yl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-N-(4-cyano-3-methylisoxazol-5-yl)nicotinamide; 2-氯-N-(4-氰基-3-甲基异异噁唑呤-5-基)烟碱

Database IDs

• MDL Number: MFCD01815479
• PubChem SID: 180683041
• PubChem CID: 1477387

CALCULATED PROPERTIES

• Acid pKa: 8.753417
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1127509
• LogD (pH = 7.4): 1.0951078
• Log P: 1.1129829
• Molar Refractivity: 66.3091 cm^3
• Polarizability: 23.721716 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A