2-(2,4-dihydroxybenzoyl)(2H4)benzoic acid

• ChemBase ID: 167779
• Molecular Formular: C14H10O5
• Molecular Mass: 258.2262
• Monoisotopic Mass: 258.05282342
• SMILES: c1cc(c(cc1)C(=O)c1c(cc(cc1)O)O)C(=O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10O5/c15-8-5-6-11(12(16)7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,15-16H,(H,18,19)
• InChIKey: KIEFFPFIBREPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dihydroxybenzoyl)(^2H₄)benzoic acid
• IUPAC Traditional name: 2-(2,4-dihydroxybenzoyl)(^2H₄)benzoic acid
• Synonyms: 2-(2,4-Dihydroxybenzoyl)benzoic Acid-d4; o-β-Resorcyloylbenzoic Acid-d4; DHBBA-d4; 2-(2',4'-Dihydroxybenzoyl)benzoic Acid-d4; 2-Carboxy-2',4'-dihydroxybenzophenone-d4; NSC 14699-d4; NSC 50144-d4; 2',4'-Dihydroxy-2-benzoylbenzoic Acid-d4

Database IDs

• PubChem SID: 162261912
• PubChem CID: 71316228

CALCULATED PROPERTIES

• Acid pKa: 3.4068444
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0495957
• LogD (pH = 7.4): -0.43166095
• Log P: 3.1330512
• Molar Refractivity: 67.8515 cm^3
• Polarizability: 25.572994 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D451752

A labelled by-product of Fluorescein.

REFERENCES

• Ames, B., et al.: Mutation Res., 31, 347 (1975)