methyl 5-hydroxynaphthalene-1-carboxylate

• ChemBase ID: 287347
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: O=C(OC)c1c2cccc(O)c2ccc1
• Canonical SMILES: COC(=O)c1cccc2c1cccc2O
• InChI: InChI=1S/C12H10O3/c1-15-12(14)10-6-2-5-9-8(10)4-3-7-11(9)13/h2-7,13H,1H3
• InChIKey: JXPWWZATUWESQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-hydroxynaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 5-hydroxynaphthalene-1-carboxylate
• Synonyms: Methyl 5-hydroxy-1-naphthoate

Database IDs

• CAS Number: 91307-40-3
• PubChem SID: 180672878
• PubChem CID: 19091588

CALCULATED PROPERTIES

• Acid pKa: 9.500031
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.662591
• LogD (pH = 7.4): 2.65922
• Log P: 2.6626341
• Molar Refractivity: 56.5144 cm^3
• Polarizability: 22.867685 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%