1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid

• ChemBase ID: 180163
• Molecular Formular: C22H14O4
• Molecular Mass: 342.34416
• Monoisotopic Mass: 342.08920893
• SMILES: c1(c2c(C(=O)O)ccc3c2cccc3)c(C(=O)O)ccc2c1cccc2
• Canonical SMILES: OC(=O)c1ccc2c(c1c1c(ccc3c1cccc3)C(=O)O)cccc2
• InChI: InChI=1S/C22H14O4/c23-21(24)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)22(25)26/h1-12H,(H,23,24)(H,25,26)
• InChIKey: YDZNRNHKJQTGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid
• IUPAC Traditional name: 1-(2-carboxynaphthalen-1-yl)naphthalene-2-carboxylic acid
• Synonyms: [1,1']Binaphthalenyl-2,2'-dicarboxylic acid

Database IDs

• CAS Number: 18531-96-9
• PubChem SID: 164236073
• PubChem CID: 2810167

CALCULATED PROPERTIES

• Acid pKa: 3.2270339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0386544
• LogD (pH = 7.4): -1.7893622
• Log P: 4.9145904
• Molar Refractivity: 98.607 cm^3
• Polarizability: 41.055557 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true