Caffeidine acid

Base Information

• Chemical Name: Caffeidine acid
• CAS No.: 54536-15-1
• Molecular Formula: C8H12N4O3
• Molecular Weight: 212.2059
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID20202948
• Nikkaji Number: J524.576A
• Wikidata: Q72514861
• Mol file: 54536-15-1.mol

Synonyms:caffeidine acid;N-(4-(5-carboxy-1-methylimidazolyl))-N,N'-dimethylurea

Chemical Property of Caffeidine acid

Chemical Property:

• Vapor Pressure: 2.25E-13mmHg at 25°C
• Melting Point: 159℃ (DEC.)
• Boiling Point: 559.9°Cat760mmHg
• Flash Point: 292.4°C
• PSA: 90.95000
• Density: 1.38g/cm³
• LogP: 0.09830
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 212.09094026
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

99% ^*data from raw suppliers

CaffeidineAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CNC(=O)N(C)C1=C(N(C=N1)C)C(=O)O
• Uses: Caffeidine Acid is a potential degradation product from the hydrolysis of Caffeine (C080100) under alkaline environment. Caffeidine Acid is a degradation compound of Caffeine (C080100), which is a central nervous system stimulant.