4-hydroxy-3-(methoxycarbonyl)benzoic acid

• ChemBase ID: 88172
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: O=C(c1cc(c(cc1)O)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-9(13)6-4-5(8(11)12)2-3-7(6)10/h2-4,10H,1H3,(H,11,12)
• InChIKey: JDUYMWSYTIJMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 4-hydroxy-3-(methoxycarbonyl)benzoic acid
• Synonyms: 4-Hydroxyisophthalic acid 3-methyl ester; 4-Hydroxy-3-(methoxycarbonyl)benzoic acid

Database IDs

• PubChem SID: 162104547
• PubChem CID: 13222801

CALCULATED PROPERTIES

• Acid pKa: 4.1682825
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6319769
• LogD (pH = 7.4): -1.0753742
• Log P: 1.9807403
• Molar Refractivity: 47.3204 cm^3
• Polarizability: 17.81067 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant