methyl 7-hydroxynaphthalene-1-carboxylate

• ChemBase ID: 797703
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(cc2c(cc1)cccc2C(=O)OC)O
• Canonical SMILES: COC(=O)c1cccc2c1cc(O)cc2
• InChI: InChI=1S/C12H10O3/c1-15-12(14)10-4-2-3-8-5-6-9(13)7-11(8)10/h2-7,13H,1H3
• InChIKey: KFDJEXPTZAZSNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-hydroxynaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 7-hydroxynaphthalene-1-carboxylate
• Synonyms: Methyl 7-hydroxy-naphthalene-1-carboxylate

Database IDs

• CAS Number: 84880-17-1

CALCULATED PROPERTIES

• Acid pKa: 9.696726
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6626067
• LogD (pH = 7.4): 2.66046
• Log P: 2.6626341
• Molar Refractivity: 56.5144 cm^3
• Polarizability: 22.863956 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%