methyl 8-hydroxynaphthalene-1-carboxylate

• ChemBase ID: 91302
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: O(C(=O)c1cccc2c1c(ccc2)O)C
• Canonical SMILES: COC(=O)c1cccc2c1c(O)ccc2
• InChI: InChI=1S/C12H10O3/c1-15-12(14)9-6-2-4-8-5-3-7-10(13)11(8)9/h2-7,13H,1H3
• InChIKey: DSFFPEOQMHEQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-hydroxynaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 8-hydroxynaphthalene-1-carboxylate
• Synonyms: Methyl 8-hydroxy-1-naphthoate

Database IDs

• CAS Number: 5247-86-9
• MDL Number: MFCD00665832
• PubChem SID: 162078006
• PubChem CID: 608759

CALCULATED PROPERTIES

• Acid pKa: 9.040257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.66251
• LogD (pH = 7.4): 2.6528702
• Log P: 2.6626341
• Molar Refractivity: 56.5144 cm^3
• Polarizability: 22.867878 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%