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81-78-7 molecular structure
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2-({5-[(2-carboxyphenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzoic acid

ChemBase ID: 110187
Molecular Formular: C28H18N2O6
Molecular Mass: 478.45232
Monoisotopic Mass: 478.11648631
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)Nc1ccccc1C(=O)O
Canonical SMILES:
O=C1c2c(cccc2C(=O)c2c1cccc2Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O
InChI:
InChI=1S/C28H18N2O6/c31-25-18-10-6-14-22(30-20-12-4-2-8-16(20)28(35)36)24(18)26(32)17-9-5-13-21(23(17)25)29-19-11-3-1-7-15(19)27(33)34/h1-14,29-30H,(H,33,34)(H,35,36)
InChIKey:
VBKQODJWSGDGNQ-UHFFFAOYSA-N

Cite this record

CBID:110187 http://www.chembase.cn/molecule-110187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({5-[(2-carboxyphenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzoic acid
IUPAC Traditional name
2-({5-[(2-carboxyphenyl)amino]-9,10-dioxoanthracen-1-yl}amino)benzoic acid
Synonyms
2,2'-[(9,10-dihydro-9,10-dioxo-1,5-anthrylene)diimino]bis benzoic acid
Acridylic Acid
ANTHRAQUINONE-1,5-BIS-ANTHRANILIC ACID
2,2'-[(9,10-dihydro-9,10-dioxo-1,5-anthrylene)diaminoβ4;bisbenzoic acid
N,N'-1,5-ANTHRAQUINONYLENE-DIANTHRANILIC ACID TECHNICAL GRADE
CAS Number
81-78-7
EC Number
201-376-0
PubChem SID
162095734
PubChem CID
66490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05214057 external link Add to cart Please log in.
Data Source Data ID
PubChem 66490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5292335  H Acceptors
H Donor LogD (pH = 5.5) 4.36778 
LogD (pH = 7.4) 1.2172786  Log P 7.7137237 
Molar Refractivity 132.6358 cm3 Polarizability 49.430595 Å3
Polar Surface Area 132.8 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130°C expand Show data source
Boiling Point
298°C expand Show data source
RTECS
DA3000000 expand Show data source
MSDS Link
Download expand Show data source
Grade
TECHNICAL expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214057 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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