2,3-dihydroxynaphthalene-1-carboxylic acid

• ChemBase ID: 108599
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: OC(=O)c1c(O)c(O)cc2c1cccc2
• Canonical SMILES: OC(=O)c1c(O)c(O)cc2c1cccc2
• InChI: InChI=1S/C11H8O4/c12-8-5-6-3-1-2-4-7(6)9(10(8)13)11(14)15/h1-5,12-13H,(H,14,15)
• InChIKey: WZPLEIAOQJXZJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 2,3-dihydroxynaphthalene-1-carboxylic acid
• Synonyms: 2,8-DIHYDROXY-3-NAPHTHOIC ACID; 2,3-dihydroxyNaphthalene-1-carboxylic acid

Database IDs

• CAS Number: 16715-77-8
• PubChem SID: 162094326
• PubChem CID: 28002

CALCULATED PROPERTIES

• Acid pKa: 2.107942
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4913607
• LogD (pH = 7.4): -0.8628971
• Log P: 2.6631749
• Molar Refractivity: 53.7262 cm^3
• Polarizability: 21.368607 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: QL1720000

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05208016

MP Biomedicals Rare Chemical collection