1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 253371
• Molecular Formular: C15H8BrNO4
• Molecular Mass: 346.13232
• Monoisotopic Mass: 344.96366974
• SMILES: c12c(C(=O)c3c(C1=O)cccc3)c(cc(c2N)C(=O)O)Br
• Canonical SMILES: Brc1cc(C(=O)O)c(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C15H8BrNO4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2,(H,20,21)
• InChIKey: LFKLTGPCMCEKPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 1-amino-4-bromo-9,10-dioxoanthracene-2-carboxylic acid
• Synonyms: 1-amino-4-bromo-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Database IDs

• CAS Number: 6363-90-2
• MDL Number: MFCD00194216
• PubChem SID: 164309281
• PubChem CID: 271593

CALCULATED PROPERTIES

• Acid pKa: 4.0657816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3696625
• LogD (pH = 7.4): 0.6959826
• Log P: 3.8161156
• Molar Refractivity: 80.7304 cm^3
• Polarizability: 29.679634 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 313 - 315°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%