1,3-dihydroxynaphthalene-2-carboxylic acid

• ChemBase ID: 289926
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: O=C(O)c1c(O)cc2ccccc2c1O
• Canonical SMILES: OC(=O)c1c(O)cc2c(c1O)cccc2
• InChI: InChI=1S/C11H8O4/c12-8-5-6-3-1-2-4-7(6)10(13)9(8)11(14)15/h1-5,12-13H,(H,14,15)
• InChIKey: USZZLTVYRPLBMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydroxynaphthalene-2-carboxylic acid
• IUPAC Traditional name: 1,3-dihydroxynaphthalene-2-carboxylic acid
• Synonyms: 1,3-Dihydroxy-2-naphthoic acid

Database IDs

• CAS Number: 3147-58-8
• PubChem SID: 180675457
• PubChem CID: 11138182

CALCULATED PROPERTIES

• Acid pKa: 1.4168581
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.10930051
• LogD (pH = 7.4): -0.21477108
• Log P: 3.3131747
• Molar Refractivity: 53.7262 cm^3
• Polarizability: 21.369577 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%