ethyl 1,3-dihydroxynaphthalene-2-carboxylate

• ChemBase ID: 113129
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(c2c(cc1O)cccc2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(O)cc2c(c1O)cccc2
• InChI: InChI=1S/C13H12O4/c1-2-17-13(16)11-10(14)7-8-5-3-4-6-9(8)12(11)15/h3-7,14-15H,2H2,1H3
• InChIKey: JNVQTZHEEIATCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,3-dihydroxynaphthalene-2-carboxylate
• IUPAC Traditional name: ethyl 1,3-dihydroxynaphthalene-2-carboxylate
• Synonyms: 1,3-Dihydroxy-naphthalene-2-carboxylic acid ethyl ester; ethyl 1,3-dihydroxyNaphthalene-2-carboxylate; Ethyl 1,3-dihydroxy-2-naphthoate

Database IDs

• CAS Number: 6843-89-6
• MDL Number: MFCD00451682
• PubChem SID: 162097772
• PubChem CID: 249648

CALCULATED PROPERTIES

• Acid pKa: 9.242642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.015799
• LogD (pH = 7.4): 4.0097303
• Log P: 4.015877
• Molar Refractivity: 63.2439 cm^3
• Polarizability: 25.30409 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.825

Product Information

• Purity: 95+%; 97%