methyl 2-(6-hydroxynaphthalen-2-yl)acetate

• ChemBase ID: 170953
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1c(cc2c(c1)cc(cc2)CC(=O)OC)O
• Canonical SMILES: COC(=O)Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C13H12O3/c1-16-13(15)7-9-2-3-11-8-12(14)5-4-10(11)6-9/h2-6,8,14H,7H2,1H3
• InChIKey: GCWXJAKNVXRMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-hydroxynaphthalen-2-yl)acetate
• IUPAC Traditional name: methyl 2-(6-hydroxynaphthalen-2-yl)acetate
• Synonyms: Methyl 6-Hydroxy-2-naphthaleneacetate; 6-Hydroxy-2-naphthaleneacetic Acid Methyl Ester

Database IDs

• CAS Number: 91903-08-1
• PubChem SID: 164226863
• PubChem CID: 19261741

CALCULATED PROPERTIES

• Acid pKa: 9.782757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4427772
• LogD (pH = 7.4): 2.441015
• Log P: 2.4427996
• Molar Refractivity: 60.5658 cm^3
• Polarizability: 24.728205 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948525

Intermediate in the production of Nabumetone metabolites.