3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid

• ChemBase ID: 167439
• Molecular Formular: C14H10O9
• Molecular Mass: 322.2238
• Monoisotopic Mass: 322.0324819
• SMILES: c1c(c(c(cc1C(=O)Oc1cc(cc(c1O)O)C(=O)O)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)Oc1cc(cc(c1O)O)C(=O)O
• InChI: InChI=1S/C14H10O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h1-4,15-19H,(H,20,21)
• InChIKey: COVFEVWNJUOYRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyloxy)benzoic acid
• IUPAC Traditional name: digallic acid
• Synonyms: 3,4-Dihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]benzoic Acid; NSC 59263; m-Digallic Acid; m-Galloylgallic Acid; Digallic Acid

Database IDs

• CAS Number: 536-08-3
• PubChem SID: 162261572
• PubChem CID: 341

CALCULATED PROPERTIES

• Acid pKa: 3.91204
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 0.8291134
• LogD (pH = 7.4): -0.87448514
• Log P: 2.4244375
• Molar Refractivity: 75.0216 cm^3
• Polarizability: 28.132133 Å^3
• Polar Surface Area: 164.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 267-269°C

Safety Information

• Storage Condition: -20°C Freezer