Nepitrin

Base Information

• Chemical Name: Nepitrin
• CAS No.: 569-90-4
• Molecular Formula: C22H22O12
• Molecular Weight: 478.409
• UNII: S9ZMJ20NUO
• DSSTox Substance ID: DTXSID00972339
• Nikkaji Number: J16.151I
• Wikidata: Q27289103
• Metabolomics Workbench ID: 44449
• ChEMBL ID: CHEMBL517682
• Mol file: 569-90-4.mol

Synonyms:5,3',4'-trihydroxy-6-methoxyflavone;6-methoxy-luteolin 7-glucoside;6-methoxyluteolin 7-glucoside;nepitrin

Chemical Property of Nepitrin

Chemical Property:

• Vapor Pressure: 2.56E-30mmHg at 25°C
• Refractive Index: 1.715
• Boiling Point: 844.7 °C at 760 mmHg
• Flash Point: 294.9 °C
• PSA: 199.51000
• Density: 1.674 g/cm³
• LogP: -0.23590
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 5
• Exact Mass: 478.11112613
• Heavy Atom Count: 34
• Complexity: 760

Purity/Quality:

95%-98% ^*data from raw suppliers

Nepetin-7-glucoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
• Isomeric SMILES: COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O