4a,6-Diene-bactobolin

Base Information

• Chemical Name: 4a,6-Diene-bactobolin
• CAS No.: 142429-36-5
• Molecular Formula: C14H16 Cl2 N2 O4
• Molecular Weight: 347.1938
• DSSTox Substance ID: DTXSID00931441

Synonyms:4a,6-Diene-bactobolin;142429-36-5;Propanamide, 2-amino-N-(3-(dichloromethyl)-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, (3S-(3-alpha,4-alpha(R*)))-;DTXSID00931441;LS-119003;2-Amino-N-[3-(dichloromethyl)-8-hydroxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-4-yl]propanimidic acid

Chemical Property of 4a,6-Diene-bactobolin

Chemical Property:

• Vapor Pressure: 2.48E-15mmHg at 25°C
• Boiling Point: 607.1°C at 760 mmHg
• Flash Point: 321°C
• Density: 1.47g/cm³
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 346.0487124
• Heavy Atom Count: 22
• Complexity: 462

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C(=O)NC1C2=C(C(=CC=C2)O)C(=O)OC1(C)C(Cl)Cl)N
• Isomeric SMILES: CC(C(=O)N[C@H]1C2=C(C(=CC=C2)O)C(=O)O[C@]1(C)C(Cl)Cl)N

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