2-(2-{[3-(hydroxymercurio)-2-methoxypropyl]carbamoyl}phenoxy)acetic acid

• ChemBase ID: 128275
• Molecular Formular: C13H17HgNO6
• Molecular Mass: 483.86718
• Monoisotopic Mass: 485.07623027
• SMILES: O[Hg]CC(OC)CNC(=O)c1ccccc1OCC(=O)O
• Canonical SMILES: O[Hg]CC(CNC(=O)c1ccccc1OCC(=O)O)OC
• InChI: InChI=1S/C13H16NO5.Hg.H2O/c1-9(18-2)7-14-13(17)10-5-3-4-6-11(10)19-8-12(15)16;;/h3-6,9H,1,7-8H2,2H3,(H,14,17)(H,15,16);;1H2/q;+1;/p-1
• InChIKey: HQRSUIDICNOLPX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(hydroxymercurio)-2-methoxypropyl]carbamoyl}phenoxy)acetic acid
• IUPAC Traditional name: mersalyl
• Synonyms: Mersalyl acid; 2-(3-Hydroxymercurio-2-methoxypropylcarbamoyl)phenoxyacetic acid; 2-[N-(3-Hydroxymercuri-2-methoxypropyl)carbamoyl]phenoxyacetic acid; Mersalyl acid; salyrganic acid; Mersalyl; 2-[N-(3-羟基汞-2-甲氧基丙基)氨基甲酰]苯氧乙酸; 汞撒利酸; 2-(3-羟基汞基-2-甲氧基丙基氨基甲酰基)苯氧乙酸

Database IDs

• CAS Number: 486-67-9
• EC Number: 207-637-5
• MDL Number: MFCD00004302
• PubChem SID: 162222583; 24897369
• PubChem CID: 443130
• ATC CODE: C03BC01
• CHEMBL: 1201330
• Chemspider ID: 11337655
• Unique Ingredient Identifier: 5X1IO031V8
• Wikipedia Title: Mersalyl

CALCULATED PROPERTIES

• Acid pKa: 3.243655
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9811451
• LogD (pH = 7.4): -4.294058
• Log P: -0.7384
• Molar Refractivity: 69.7529 cm^3
• Polarizability: 34.271244 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: NH4OH: soluble, clear to hazy
• Melting Point: 192-193 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2025
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-33-50/53
• Safety Statements: 13-28-36-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2025 6.1/PG 2

Product Information

• Purity: ≥85% (TLC); 97%
• Grade: analytical standard
• Linear Formula: HOHgCH2CH(OCH3)CH2NHCOC6H4OCH2CO2H

DETAILS

Sigma Aldrich - 220493

Packaging
5 g in glass bottle