ethyl 2-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

• ChemBase ID: 157069
• Molecular Formular: C15H15ClN4O6S
• Molecular Mass: 414.8208
• Monoisotopic Mass: 414.0400829
• SMILES: CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)Cl)OC
• Canonical SMILES: CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC
• InChI: InChI=1S/C15H15ClN4O6S/c1-3-26-13(21)9-6-4-5-7-10(9)27(23,24)20-15(22)19-14-17-11(16)8-12(18-14)25-2/h4-8H,3H2,1-2H3,(H2,17,18,19,20,22)
• InChIKey: NSWAMPCUPHPTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate
• IUPAC Traditional name: chlorimuron-ethyl
• Synonyms: Ethyl 2-(4-chloro-6-methoxy-2-pyrimidinylcarbamoylsulfamoyl)benzoate; Chlorimuron ethyl; 2-(4-氯-6-甲氧基嘧啶-2-基氨基甲酰氨基磺酰基)苯甲酸乙酯; 氯嘧黄隆

Database IDs

• CAS Number: 90982-32-4
• MDL Number: MFCD00128063
• PubChem SID: 162251206
• PubChem CID: 56160

CALCULATED PROPERTIES

• Acid pKa: 3.456393
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9384344
• LogD (pH = 7.4): 1.9095919
• Log P: 2.8521526
• Molar Refractivity: 98.9406 cm^3
• Polarizability: 37.4503 Å^3
• Polar Surface Area: 136.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H332
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C15H15ClN4O6S

DETAILS

Sigma Aldrich - 32874

Legal Information
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