3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

• ChemBase ID: 109089
• Molecular Formular: C15H7ClO4
• Molecular Mass: 286.66668
• Monoisotopic Mass: 286.00328638
• SMILES: OC(=O)c1c(Cl)cc2C(=O)c3c(cccc3)C(=O)c2c1
• Canonical SMILES: O=C1c2cc(Cl)c(cc2C(=O)c2c1cccc2)C(=O)O
• InChI: InChI=1S/C15H7ClO4/c16-12-6-10-9(5-11(12)15(19)20)13(17)7-3-1-2-4-8(7)14(10)18/h1-6H,(H,19,20)
• InChIKey: DHDYWKZMHZPMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-9,10-dioxoanthracene-2-carboxylic acid
• Synonyms: 3-CHLORO-ANTHRAQUINONE-2-CARBOXYLIC ACID

Database IDs

• PubChem SID: 162106234
• PubChem CID: 66529

CALCULATED PROPERTIES

• Acid pKa: 2.604933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3753457
• LogD (pH = 7.4): -0.32619727
• Log P: 3.1803336
• Molar Refractivity: 73.212 cm^3
• Polarizability: 27.572609 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209819

MP Biomedicals Rare Chemical collection