851903-45-2
2-([(3,5-DIMETHYLISOXAZOL-4-YL)METHYL]THIO)NICOTINIC ACID
Name2-([(3,5-DIMETHYLISOXAZOL-4-YL)METHYL]THIO)NICOTINIC ACID
1Identification
【Name】
2-([(3,5-DIMETHYLISOXAZOL-4-YL)METHYL]THIO)NICOTINIC ACID
【CAS】
【MDL】
MFCD06655262
【English Synonyms】
【Formula】
C12 H12 N2 O3 S
【MolWeight】
264.304
【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】
InChIKey=NGIXNFYAERHBRC-UHFFFAOYSA-N
【SMILES】
Cc1c(c(on1)C)CSc2c(cccn2)C(=O)O
【MOL File】
2-([(3,5-DIMETHYLISO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:5
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
2-([(3,5-DIMETHYLISOXAZOL-4-YL)METHYL]THIO)NICOTINIC ACID.cml