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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 81-78-7
• EC Number: 201-376-0
• PubChem SID: 162095734
• PubChem CID: 66490

CALCULATED PROPERTIES

• Acid pKa: 3.5292335
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 4.36778
• LogD (pH = 7.4): 1.2172786
• Log P: 7.7137237
• Molar Refractivity: 132.6358 cm^3
• Polarizability: 49.430595 Å^3
• Polar Surface Area: 132.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 130°C
• Boiling Point: 298°C

Safety Information

• RTECS: DA3000000

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05214057

MP Biomedicals Rare Chemical collection