8-(8-carboxynaphthalen-1-yl)naphthalene-1-carboxylic acid

• ChemBase ID: 228276
• Molecular Formular: C22H14O4
• Molecular Mass: 342.34416
• Monoisotopic Mass: 342.08920893
• SMILES: c1(c2c3c(C(=O)O)cccc3ccc2)c2c(C(=O)O)cccc2ccc1
• Canonical SMILES: OC(=O)c1cccc2c1c(ccc2)c1cccc2c1c(ccc2)C(=O)O
• InChI: InChI=1S/C22H14O4/c23-21(24)17-11-3-7-13-5-1-9-15(19(13)17)16-10-2-6-14-8-4-12-18(20(14)16)22(25)26/h1-12H,(H,23,24)(H,25,26)
• InChIKey: XGDAODQNSVFBGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(8-carboxynaphthalen-1-yl)naphthalene-1-carboxylic acid
• IUPAC Traditional name: 8-(8-carboxynaphthalen-1-yl)naphthalene-1-carboxylic acid
• Synonyms: [1,1']Binaphthalenyl-8,8'-dicarboxylic acid

Database IDs

• CAS Number: 29878-91-9
• MDL Number: MFCD00027401
• PubChem SID: 164284186
• PubChem CID: 94908

CALCULATED PROPERTIES

• Acid pKa: 3.257013
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0432093
• LogD (pH = 7.4): -1.7997279
• Log P: 4.9145904
• Molar Refractivity: 98.607 cm^3
• Polarizability: 41.050106 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 5.864

Product Information

• Purity: 95%