2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 157146
• Molecular Formular: C15H18N6O6S
• Molecular Mass: 410.40502
• Monoisotopic Mass: 410.10085333
• SMILES: CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C
• InChI: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23)
• InChIKey: RTCOGUMHFFWOJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: nicosulfuron
• Synonyms: 1-(4,6-Dimethoxy-2-pyrimidinyl)-3-[3-(dimethylcarbamoyl)-2-pyridylsulfonyl]urea; 2-[(4,6-Dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-N,N-dimethylnicotinamide; Nicosulfuron; 2-[[[[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-N,N-dimethyl-3-pyridinecarboxamide; Accent; DPX-V 9360; EMA 1534; HU 195; Milagro; Motivell; SL 950; Nicosulfuron; 1-(4,6-二甲氧基-2-嘧啶基)-3-[3-(二甲氨基甲酰)-2-吡啶基磺酰]脲; 2-[(4,6-二甲氧基嘧啶-2-基氨基甲酰基)氨磺酰]-N,N-二甲基烟酰胺; 烟嘧磺隆

Database IDs

• CAS Number: 111991-09-4
• MDL Number: MFCD00203303
• PubChem SID: 24861028; 162251283
• PubChem CID: 73281

CALCULATED PROPERTIES

• Acid pKa: 4.975916
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.2815086
• LogD (pH = 7.4): -0.15126456
• Log P: 0.7792096
• Molar Refractivity: 100.1057 cm^3
• Polarizability: 37.40569 Å^3
• Polar Surface Area: 152.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: White Solid
• Melting Point: 167-173°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: US4615000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H18N6O6S

DETAILS

Sigma Aldrich - 34210

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - N399500

Post-emergence sulfonylurea herbicide.

REFERENCES

• Gubbiga, N.G., et al.: Weed Technol., 9, 574 (1995)
• Ukrainczyk, L., et al.: J. Agric. Food Chem., 43, 855 (1995)