2-{[(5-Methylisoxazol-3-yl)methyl]thio}nicotinic acid

Base Information

• Chemical Name: 2-{[(5-Methylisoxazol-3-yl)methyl]thio}nicotinic acid
• CAS No.: 855991-78-5
• Molecular Formula: C11H10N2O3S
• Molecular Weight: 250.27
• DSSTox Substance ID: DTXSID801169360
• Mol file: 855991-78-5.mol

Synonyms:855991-78-5;2-{[(5-methylisoxazol-3-yl)methyl]thio}nicotinic acid;2-{[(5-methyl-1,2-oxazol-3-yl)methyl]sulfanyl}pyridine-3-carboxylic acid;2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylic Acid;2-(((5-Methylisoxazol-3-yl)methyl)thio)nicotinic acid;2-([(5-Methyl-1,2-oxazol-3-yl)methyl]sulfanyl)pyridine-3-carboxylic acid;DTXSID801169360;MFCD07310146;AKOS009013070;CS-0233774;EN300-13600;J-507674;2-(((5-Methylisoxazol-3-yl)methyl)thio)nicotinicacid;Z90661322;2-[[(5-Methyl-3-isoxazolyl)methyl]thio]-3-pyridinecarboxylic acid

Chemical Property of 2-{[(5-Methylisoxazol-3-yl)methyl]thio}nicotinic acid

Chemical Property:

• PSA: 101.52000
• LogP: 2.36850
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 250.04121336
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

2-(((5-Methylisoxazol-3-yl)methyl)thio)nicotinicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=NO1)CSC2=C(C=CC=N2)C(=O)O