(5Z)-6-[3-(2-Cyano-3-tert-butylguanidino)phenyl]-6-(3-pyridyl)-5-hexenoic acid

Base Information

• Chemical Name: (5Z)-6-[3-(2-Cyano-3-tert-butylguanidino)phenyl]-6-(3-pyridyl)-5-hexenoic acid
• CAS No.: 149979-74-8
• Molecular Formula: C23H27 N5 O2
• Molecular Weight: 405.49
• DSSTox Substance ID: DTXSID40869991
• Nikkaji Number: J1.100.639F
• Pharos Ligand ID: L7ANS68RBYLC
• ChEMBL ID: CHEMBL7718
• Mol file: 149979-74-8.mol

Synonyms:CHEMBL7718;SCHEMBL42850;SCHEMBL2924124;SCHEMBL13030802;SCHEMBL15413066;DTXSID40869991;(5Z)-6-[3-(2-Cyano-3-tert-butylguanidino)phenyl]-6-(3-pyridyl)-5-hexenoic acid

Chemical Property of (5Z)-6-[3-(2-Cyano-3-tert-butylguanidino)phenyl]-6-(3-pyridyl)-5-hexenoic acid

Chemical Property:

• Vapor Pressure: 2.63E-15mmHg at 25°C
• Boiling Point: 601.3°Cat760mmHg
• PKA: 4.66±0.10(Predicted)
• Flash Point: 317.4°C
• PSA: 110.40000
• Density: 1.13g/cm³
• LogP: 4.86918
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 10
• Exact Mass: 405.21647512
• Heavy Atom Count: 30
• Complexity: 671

Purity/Quality:

97% ^*data from raw suppliers

Terbogrel ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)C(=CCCCC(=O)O)C2=CN=CC=C2
• Isomeric SMILES: CC(C)(C)N=C(NC#N)NC1=CC=CC(=C1)/C(=C/CCCC(=O)O)/C2=CN=CC=C2