1,2-dihydroanthracene-9,10-dicarboxylic acid

• ChemBase ID: 107502
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: OC(=O)c1c2CCC=Cc2c(C(=O)O)c2c1cccc2
• Canonical SMILES: OC(=O)c1c2CCC=Cc2c(c2c1cccc2)C(=O)O
• InChI: InChI=1S/C16H12O4/c17-15(18)13-9-5-1-2-6-10(9)14(16(19)20)12-8-4-3-7-11(12)13/h1-3,5-7H,4,8H2,(H,17,18)(H,19,20)
• InChIKey: WWIIKAPCQMYIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroanthracene-9,10-dicarboxylic acid
• IUPAC Traditional name: 1,2-dihydroanthracene-9,10-dicarboxylic acid
• Synonyms: DIHYDROANTHRACENE-9,10-DICARBOXYLIC ACID

Database IDs

• PubChem SID: 162106051
• PubChem CID: 25113366

CALCULATED PROPERTIES

• Acid pKa: 2.7244492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7493932
• LogD (pH = 7.4): -3.209282
• Log P: 3.4509208
• Molar Refractivity: 75.6194 cm^3
• Polarizability: 28.877499 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204001

MP Biomedicals Rare Chemical collection