methyl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

• ChemBase ID: 156947
• Molecular Formular: C15H16N4O5S
• Molecular Mass: 364.37634
• Monoisotopic Mass: 364.08414063
• SMILES: Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)
• InChIKey: ZDXMLEQEMNLCQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate
• IUPAC Traditional name: sulfometuron methyl
• Synonyms: Sulfometuron methyl; 甲嘧磺隆

Database IDs

• CAS Number: 74222-97-2
• EC Number: 277-780-6
• MDL Number: MFCD00128060
• PubChem SID: 162251084
• PubChem CID: 52997

CALCULATED PROPERTIES

• Acid pKa: 3.4980474
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5830154
• LogD (pH = 7.4): 0.5545119
• Log P: 1.2887313
• Molar Refractivity: 90.7322 cm^3
• Polarizability: 34.547104 Å^3
• Polar Surface Area: 127.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DG9096550
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg

DETAILS

Sigma Aldrich - 34224

Legal Information
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