4-(1,8-Dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

Base Information

• Chemical Name: 4-(1,8-Dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
• CAS No.: 5680-82-0
• Molecular Formula: C9H10N2O4.BrH
• Molecular Weight: 291.101
• DSSTox Substance ID: DTXSID50386386
• Mol file: 5680-82-0.mol

Synonyms:5680-82-0;AG-205/37107226;4-(1,8-Dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid;CBMicro_006835;ChemDiv1_020630;Oprea1_239065;HMS645J16;DTXSID50386386;BRUIHGLXIKKXJN-UHFFFAOYSA-N;SMSF0006946;STK258054;AKOS000365993;AKOS021988008;CB09159;CCG-105527;BIM-0006882.P001;SR-01000421432;SR-01000421432-1;4-((9s,10s)-9,10-dimethyl-12,14-dioxo-11,12,14,15-tetrahydro-9H-9,10-[3,4]epipyrroloanthracen-13(10H)-yl)benzoic acid;4-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid;4-(1,8-dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid (non-preferred name)

Chemical Property of 4-(1,8-Dimethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 7.99E-20mmHg at 25°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 423.14705815
• Heavy Atom Count: 32
• Complexity: 767

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12C3C(C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O)C(C5=CC=CC=C51)(C6=CC=CC=C26)C