3-hydroxy-5-(methoxycarbonyl)benzoic acid

• ChemBase ID: 796292
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: c1(C(=O)O)cc(cc(c1)C(=O)OC)O
• Canonical SMILES: COC(=O)c1cc(O)cc(c1)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4,10H,1H3,(H,11,12)
• InChIKey: GWUUUIMPMKEIAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(methoxycarbonyl)benzoic acid
• IUPAC Traditional name: 3-hydroxy-5-(methoxycarbonyl)benzoic acid
• Synonyms: 3-Hydroxy-5-(Methoxycarbonyl)benzoic acid

Database IDs

• CAS Number: 167630-15-1

CALCULATED PROPERTIES

• Acid pKa: 3.617641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5476853
• LogD (pH = 7.4): -2.0133696
• Log P: 1.3307403
• Molar Refractivity: 47.3204 cm^3
• Polarizability: 17.809174 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%