1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]pyrrolidin-1-ium-2-carboxylate

Base Information

• Chemical Name: 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]pyrrolidin-1-ium-2-carboxylate
• CAS No.: 2181-75-1
• Molecular Formula: C14H16N2O6
• Molecular Weight: 308.2866
• Metabolomics Workbench ID: 70708
• Wikipedia: Indicaxanthin
• Mol file: 2181-75-1.mol

Synonyms:indicaxanthin

Chemical Property of 1-[(2E)-2-(2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene]pyrrolidin-1-ium-2-carboxylate

Chemical Property:

• Melting Point: 160-162 °C (decomp)
• Boiling Point: °Cat760mmHg
• PKA: -2.26±0.40(Predicted)
• Flash Point: °C
• PSA: 127.50000
• Density: g/cm³
• LogP: -0.26850
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 308.10083623
• Heavy Atom Count: 22
• Complexity: 599

Purity/Quality:

98%,99%, ^*data from raw suppliers

Indicaxanthin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC([N+](=CC=C2CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
• Isomeric SMILES: C1CC([N+](=C/C=C/2\CC(NC(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
• Uses: Indicaxanthin is a betaxanthin and a pigment from Opuntia ficus-indica cactus fruits.