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

• ChemBase ID: 157955
• Molecular Formular: C16H18N4O7S
• Molecular Mass: 410.40172
• Monoisotopic Mass: 410.08961994
• SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC)OC
• Canonical SMILES: COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC
• InChI: InChI=1S/C16H18N4O7S/c1-25-12-8-13(26-2)18-15(17-12)19-16(22)20-28(23,24)9-10-6-4-5-7-11(10)14(21)27-3/h4-8H,9H2,1-3H3,(H2,17,18,19,20,22)
• InChIKey: XMQFTWRPUQYINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)methyl]benzoate
• IUPAC Traditional name: bensulfuron-methyl (PH7)
• Synonyms: Bensulfuron-methyl; 苄嘧磺隆

Database IDs

• CAS Number: 83055-99-6
• EC Number: 401-340-6
• MDL Number: MFCD00128064
• Beilstein Number: 7447488
• PubChem SID: 162252091; 24863600; 24899116
• PubChem CID: 54960

CALCULATED PROPERTIES

• Acid pKa: 3.2871985
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.9465037
• LogD (pH = 7.4): 0.927352
• Log P: 1.6789939
• Molar Refractivity: 99.69 cm^3
• Polarizability: 38.017773 Å^3
• Polar Surface Area: 145.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-184 °C

Safety Information

• RTECS: DG8733000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H411
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: passes test for identity (NMR)
• Impurities: ≤1% water (Karl Fischer)
• Empirical Formula (Hill Notation): C16H18N4O7S

DETAILS

Sigma Aldrich - 37897

Legal Information
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