3,4,5-trihydroxybenzoic acid hydrate

• ChemBase ID: 103647
• Molecular Formular: C7H8O6
• Molecular Mass: 188.13482
• Monoisotopic Mass: 188.03208798
• SMILES: O.OC(=O)c1cc(O)c(O)c(O)c1
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)O.O
• InChI: InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2
• InChIKey: IUTKPPDDLYYMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxybenzoic acid hydrate
• IUPAC Traditional name: galop hydrate
• Synonyms: 3,4,5-Trihydroxybenzoic acid monohydrate, ACS; Gallic acid monohydrate; 3,4,5-Trihydroxybenzoic acid monohydrate; 3,4,5-Trihydroxybenzoic Acid Hydrate; 3,4,5-Trihydroxybenzoic Acid Monohydrate; Gallic Acid Monohydrate; 3,4,5-Trihydroxybenzoic acid; GALLIC ACID, ACS; 3,4,5-Trihydroxybenzoic acid hydrate; 3,4,5-三羟基苯甲酸 一水化物, ACS; 3,4,5-三羟基苯甲酸 一水化物

Database IDs

• CAS Number: 5995-86-8
• EC Number: 205-749-9
• MDL Number: MFCD00149098
• Merck Index: 144345
• PubChem SID: 162102890
• PubChem CID: 24721416

CALCULATED PROPERTIES

• Acid pKa: 3.941564
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8456376
• LogD (pH = 7.4): -2.480753
• Log P: 0.72013277
• Molar Refractivity: 39.2569 cm^3
• Polarizability: 14.654353 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: White to cream powder; White to Off-White Solid
• Melting Point: 250°C dec.; 251-256°C (dec.)

Safety Information

• Storage Condition: Amber Vial, Refrigerator; Room Temperature (15-30°C), Desiccate
• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: ≥98.0%; 95+%; 98+%; 99%
• Grade: ACS; REAGENT

DETAILS

MP Biomedicals - 02152525

ACS Reagent Grade
Purity: ≥98.0%
Monohydrate

Toronto Research Chemicals - G188900

Gallic Acid is a phenolic acid with antioxidant activity. Gallic acid was found to protect human cells against oxidative damage and showed cytotoxicity against cancer cells. Gallic Acid and its esters also show antiviral and antifungal activities.

REFERENCES

• Yen, G. et al.: Food Chem., 79, 307 (2002)
• Chen, C. et al.: Mol. Nutrit. Food Res., 51, 962 (2002)
• Kratz, J. et al.: Mem. Inst. Oswaldo Cruz, 103, 437 (2002)
• Osborne, L. et al.: Infect. Immun., 33, 769 (2002)