Azatoxin

Base Information

• Chemical Name: Azatoxin
• CAS No.: 129564-92-7
• Molecular Formula: C21H20 N2 O5
• Molecular Weight: 380.39
• UNII: BT2674SA3S
• DSSTox Substance ID: DTXSID40926432
• Nikkaji Number: J511.312A
• Wikidata: Q76009823
• ChEMBL ID: CHEMBL275569
• Mol file: 129564-92-7.mol

Synonyms:1H,6H-3-one-5,4,11,11a-tetrahydro-5-(3,5-dimethoxy-4-hydroxyphenyl)oxazolo(3',4'-1,6)pyrido(3,4-b)indole;azatoxin;NSC 640737;NSC 640737-M;NSC-640737M

Chemical Property of Azatoxin

Chemical Property:

• Vapor Pressure: 8.74E-19mmHg at 25°C
• Boiling Point: 674°Cat760mmHg
• PKA: 9.98±0.40(Predicted)
• Flash Point: 361.4°C
• PSA: 84.02000
• Density: 1.47g/cm³
• LogP: 3.29490
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 380.13722174
• Heavy Atom Count: 28
• Complexity: 589

Purity/Quality:

AZATOXIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1O)OC)C2C3=C(CC4N2C(=O)OC4)C5=CC=CC=C5N3
• Isomeric SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@@H]4N2C(=O)OC4)C5=CC=CC=C5N3