1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2-ethoxyphenoxy)sulfonyl]urea

• ChemBase ID: 157923
• Molecular Formular: C15H18N4O7S
• Molecular Mass: 398.39102
• Monoisotopic Mass: 398.08961994
• SMILES: CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
• Canonical SMILES: CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC
• InChI: InChI=1S/C15H18N4O7S/c1-4-25-10-7-5-6-8-11(10)26-27(21,22)19-15(20)18-14-16-12(23-2)9-13(17-14)24-3/h5-9H,4H2,1-3H3,(H2,16,17,18,19,20)
• InChIKey: UWVKRNOCDUPIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(2-ethoxyphenoxy)sulfonyl]urea
• IUPAC Traditional name: ethoxysulfuron
• Synonyms: Ethoxysulfuron; 乙氧嘧磺隆

Database IDs

• CAS Number: 126801-58-9
• MDL Number: MFCD01863143
• Beilstein Number: 9284797
• PubChem SID: 24869882; 162252059
• PubChem CID: 3623881

CALCULATED PROPERTIES

• Acid pKa: 2.3603733
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.4025822
• LogD (pH = 7.4): 1.4008608
• Log P: 1.9931167
• Molar Refractivity: 95.6393 cm^3
• Polarizability: 36.793068 Å^3
• Polar Surface Area: 137.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H18N4O7S

DETAILS

Sigma Aldrich - 46300

Legal Information
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