sodium 2,5-dihydroxybenzoate hydrate

• ChemBase ID: 130579
• Molecular Formular: C7H7NaO5
• Molecular Mass: 194.11725
• Monoisotopic Mass: 194.01911761
• SMILES: c1cc(c(cc1O)C(=O)[O-])O.O.[Na+]
• Canonical SMILES: Oc1ccc(c(c1)C(=O)[O-])O.O.[Na+]
• InChI: InChI=1S/C7H6O4.Na.H2O/c8-4-1-2-6(9)5(3-4)7(10)11;;/h1-3,8-9H,(H,10,11);;1H2/q;+1;/p-1
• InChIKey: SYGYBOPDUUSVNE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-dihydroxybenzoate hydrate
• IUPAC Traditional name: sodium gentisate hydrate
• Synonyms: 5-Hydroxysalicylate sodium; Gentisic acid sodium salt hydrate; 2,5-二羟基苯甲酸 钠盐; 龙胆酸 钠盐 水合物

Database IDs

• CAS Number: 4955-90-2
• EC Number: 225-598-2
• MDL Number: MFCD00150273
• PubChem SID: 24895195; 162224857
• PubChem CID: 43835012

CALCULATED PROPERTIES

• Acid pKa: 2.5281777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1924361
• LogD (pH = 7.4): -1.8374895
• Log P: 1.6736981
• Molar Refractivity: 48.1131 cm^3
• Polarizability: 13.873535 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - G5129

包装
10, 50 g in poly bottle
Application
Reactant involved in oxidative coupling reactions followed by the product use as an antioxidant and tyrosinase inhibitor1