methyl 1,4-dihydroxynaphthalene-2-carboxylate

• ChemBase ID: 798220
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1cc2c(cc1)c(cc(c2O)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(O)c2c(c1O)cccc2
• InChI: InChI=1S/C12H10O4/c1-16-12(15)9-6-10(13)7-4-2-3-5-8(7)11(9)14/h2-6,13-14H,1H3
• InChIKey: CRMAPJSLKLVFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,4-dihydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: methyl 1,4-dihydroxynaphthalene-2-carboxylate
• Synonyms: methyl 1,4-dihydroxy-2-naphthoate

Database IDs

• CAS Number: 77060-74-3

CALCULATED PROPERTIES

• Acid pKa: 9.212375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0089853
• LogD (pH = 7.4): 3.002474
• Log P: 3.009069
• Molar Refractivity: 58.4953 cm^3
• Polarizability: 23.463598 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%