2-(carboxymethyl)-5-hydroxybenzoic acid

• ChemBase ID: 802794
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: c1(C(=O)O)c(ccc(c1)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1C(=O)O)O
• InChI: InChI=1S/C9H8O5/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4,10H,3H2,(H,11,12)(H,13,14)
• InChIKey: DKQLIVBYNTXRAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethyl)-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-(carboxymethyl)-5-hydroxybenzoic acid
• Synonyms: 2-(CARBOXYMETHYL)-5-HYDROXYBENZOIC ACID

Database IDs

• CAS Number: 67755-25-3

CALCULATED PROPERTIES

• Acid pKa: 3.1310687
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0196338
• LogD (pH = 7.4): -5.761337
• Log P: 0.9650117
• Molar Refractivity: 46.6027 cm^3
• Polarizability: 17.59938 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%