naphthalene-1,4,5,8-tetracarboxylic acid

• ChemBase ID: 798098
• Molecular Formular: C14H8O8
• Molecular Mass: 304.20852
• Monoisotopic Mass: 304.02191722
• SMILES: c1c(c2c(c(c1)C(=O)O)c(ccc2C(=O)O)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1c(ccc2C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
• InChIKey: OLAPPGSPBNVTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,4,5,8-tetracarboxylic acid
• IUPAC Traditional name: naphthalene-1,4,5,8-tetracarboxylic acid
• Synonyms: 1,4,5,8-Naphthalenetetracarboxylic acid

Database IDs

• CAS Number: 128-97-2

CALCULATED PROPERTIES

• Acid pKa: 2.3928976
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -6.6523314
• LogD (pH = 7.4): -11.617822
• Log P: 1.5930542
• Molar Refractivity: 71.533 cm^3
• Polarizability: 27.348095 Å^3
• Polar Surface Area: 149.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%