Calpurnine

Base Information

• Chemical Name: Calpurnine
• CAS No.: 6874-80-2
• Molecular Formula: C20H27N3O3
• Molecular Weight: 357.50
• Nikkaji Number: J35.423F
• Wikidata: Q104254151
• Mol file: 6874-80-2.mol

Synonyms:13-hydroxy-lupanine-2-pyrrole-carbonic acid;13-hydroxylupanine-2-pyrrolecarbonic acid;HOE 933;HOE-933

Chemical Property of Calpurnine

Chemical Property:

• Vapor Pressure: 1.31E-12mmHg at 25°C
• Melting Point: 153°C
• Refractive Index: 1.6300 (estimate)
• Boiling Point: 560.9°Cat760mmHg
• Flash Point: 293°C
• PSA: 17.07000
• Density: 1.31g/cm³
• LogP: 4.59820
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 357.20524173
• Heavy Atom Count: 26
• Complexity: 583

Purity/Quality:

99% ^*data from raw suppliers

CALPURNINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC2C3CC(CN2C(=O)C1)C4CC(CCN4C3)OC(=O)C5=CC=CN5
• Isomeric SMILES: C1C[C@@H]2[C@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5