1-Amino-4-((3-((hexahydro-2-oxo-1H-azepin-1-yl)methyl)-4-methoxyphenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

Base Information

• Chemical Name: 1-Amino-4-((3-((hexahydro-2-oxo-1H-azepin-1-yl)methyl)-4-methoxyphenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
• CAS No.: 31949-65-2
• Molecular Formula: C28H27N3O7S
• Molecular Weight: 549.59488
• European Community (EC) Number: 250-871-8
• DSSTox Substance ID: DTXSID40185784
• Nikkaji Number: J278.211A
• Wikidata: Q83056879
• Mol file: 31949-65-2.mol

Synonyms:31949-65-2;EINECS 250-871-8;1-Amino-4-((3-((hexahydro-2-oxo-1H-azepin-1-yl)methyl)-4-methoxyphenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid;1-amino-4-[[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid;2-Anthracenesulfonicacid,1-amino-4-[[3-[(hexahydro-2-oxo-1H-azepin-1-yl)methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxo-;C28H27N3O7S;DTXSID40185784;C28-H27-N3-O7-S;1-Amino-4-[[3-[[(hexahydro-2-oxo-1H-azepin)-1-yl]methyl]-4-methoxyphenyl]amino]-9,10-dihydro-9,10-dioxo-2-anthracenesulfonic acid;2-Anthracenesulfonic acid, 1-amino-4-((3-((hexahydro-2-oxo-1H-azepin-1-yl)methyl)-4-methoxyphenyl)amino)-9,10-dihydro-9,10-dioxo-

Chemical Property of 1-Amino-4-((3-((hexahydro-2-oxo-1H-azepin-1-yl)methyl)-4-methoxyphenyl)amino)-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid

Chemical Property:

• Refractive Index: 1.682
• PKA: -1.17±0.20(Predicted)
• PSA: 164.48000
• Density: 1.466 g/cm³
• LogP: 5.61860
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 549.15697138
• Heavy Atom Count: 39
• Complexity: 1050

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O)CN5CCCCCC5=O