methyl 3-hydroxy-5-methoxybenzoate

• ChemBase ID: 294600
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: O=C(OC)c1cc(OC)cc(O)c1
• Canonical SMILES: COc1cc(O)cc(c1)C(=O)OC
• InChI: InChI=1S/C9H10O4/c1-12-8-4-6(9(11)13-2)3-7(10)5-8/h3-5,10H,1-2H3
• InChIKey: MNWFENBPJIWZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-5-methoxybenzoate
• IUPAC Traditional name: methyl 3-hydroxy-5-methoxybenzoate
• Synonyms: Methyl 3-hydroxy-5-methoxybenzoate

Database IDs

• CAS Number: 19520-74-2
• PubChem SID: 180680131
• PubChem CID: 13941268

CALCULATED PROPERTIES

• Acid pKa: 9.102003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5153784
• LogD (pH = 7.4): 1.5070059
• Log P: 1.5154862
• Molar Refractivity: 46.5274 cm^3
• Polarizability: 17.915354 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%