Nicogrelate

Base Information

• Chemical Name: Nicogrelate
• CAS No.: 80614-21-7
• Molecular Formula: C17H21 N3 O2
• Molecular Weight: 299.372
• UNII: DW310SVK6Q
• DSSTox Substance ID: DTXSID101024654
• Nikkaji Number: J324.191B
• Wikidata: Q27276635
• NCI Thesaurus Code: C76399
• ChEMBL ID: CHEMBL2104720
• Mol file: 80614-21-7.mol

Synonyms:Nicogrelate;Nicogrelate [INN];Nicogrelatum;80614-21-7;[(E)-1-imidazol-1-yloct-1-en-3-yl] pyridine-3-carboxylate;UNII-DW310SVK6Q;DW310SVK6Q;(+-)-(E)-3-(1-imidazolyl)-1-pentylallyl nicotinat;(+-)-(E)-3-Imidazol-1-yl-1-pentylallyl nicotinate;SCHEMBL2109977;CHEMBL2104720;DTXSID101024654;(E)-3-Imidazol-1-yl-1-pentylallyl nicotinate;( -)-(E)-3-(1-imidazolyl)-1-pentylallyl nicotinat;( -)-(E)-3-Imidazol-1-yl-1-pentylallyl nicotinate;Q27276635;(+/-)-(E)-3-IMIDAZOL-1-YL-1-PENTYLALLYL NICOTINATE;Nicotinic acid (E)-1-(1H-imidazol-1-yl)-1-octen-3-yl ester

Chemical Property of Nicogrelate

Chemical Property:

• Vapor Pressure: 1.16E-09mmHg at 25°C
• Boiling Point: 487.7°C at 760 mmHg
• Flash Point: 248.7°C
• PSA: 57.01000
• Density: 1.09g/cm³
• LogP: 3.55470
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 299.16337692
• Heavy Atom Count: 22
• Complexity: 360

Purity/Quality:

NICOGRELATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C=CN1C=CN=C1)OC(=O)C2=CN=CC=C2
• Isomeric SMILES: CCCCCC(/C=C/N1C=CN=C1)OC(=O)C2=CN=CC=C2