1,4,5,6-Tetrahydro-6-oxonicotinic acid

Base Information

• Chemical Name: 1,4,5,6-Tetrahydro-6-oxonicotinic acid
• CAS No.: 5155-13-5
• Molecular Formula: C6H7 N O3
• Molecular Weight: 141.12
• Hs Code.: 2933399090
• DSSTox Substance ID: DTXSID00199509
• Nikkaji Number: J1.264.107I
• Wikidata: Q27101913
• Metabolomics Workbench ID: 50506
• Mol file: 5155-13-5.mol

Synonyms:1,4,5,6-tetrahydro-6-oxonicotinate;1,4,5,6-tetrahydro-6-oxonicotinic acid

Chemical Property of 1,4,5,6-Tetrahydro-6-oxonicotinic acid

Chemical Property:

• Vapor Pressure: 5.03E-08mmHg at 25°C
• Boiling Point: 414.3°Cat760mmHg
• PKA: 6.96±0.20(Predicted)
• Flash Point: 204.4°C
• PSA: 69.89000
• Density: 1.376g/cm³
• LogP: 0.14080
• XLogP3: -0.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.042593085
• Heavy Atom Count: 10
• Complexity: 207

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(=O)NC=C1C(=O)O