2-(2-hydroxyphenyl)butanedioic acid

• ChemBase ID: 85460
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: O=C(C(c1ccccc1O)CC(=O)O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1O)C(=O)O
• InChI: InChI=1S/C10H10O5/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7,11H,5H2,(H,12,13)(H,14,15)
• InChIKey: IIHNNMHVDJWLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyphenyl)butanedioic acid
• IUPAC Traditional name: 2-(2-hydroxyphenyl)butanedioic acid
• Synonyms: 2-(2-hydroxyphenyl)succinic acid

Database IDs

• MDL Number: MFCD00175869
• PubChem SID: 162072576
• PubChem CID: 235912

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.2045887
• LogD (pH = 7.4): -4.4117813
• Log P: 0.97474194
• Molar Refractivity: 50.1874 cm^3
• Polarizability: 19.442041 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.723194
• H Acceptors: 5
• H Donor: 3