3-(4,6-dimethoxypyrimidin-2-yl)-1-{[3-(trifluoromethyl)pyridin-2-yl]sulfonyl}urea

• ChemBase ID: 157400
• Molecular Formular: C13H12F3N5O5S
• Molecular Mass: 407.3250896
• Monoisotopic Mass: 407.05112417
• SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)c1c(cccn1)C(F)(F)F)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C13H12F3N5O5S/c1-25-8-6-9(26-2)19-11(18-8)20-12(22)21-27(23,24)10-7(13(14,15)16)4-3-5-17-10/h3-6H,1-2H3,(H2,18,19,20,21,22)
• InChIKey: HWATZEJQIXKWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethoxypyrimidin-2-yl)-1-{[3-(trifluoromethyl)pyridin-2-yl]sulfonyl}urea
• IUPAC Traditional name: flazasulfuron
• Synonyms: N-(4,6-Dimethoxy-2-pyrimidinylaminocarbonyl)-3-(trifluoromethyl)-2-pyridinesulfonamide; Flazasulfuron; N-(4,6-二甲氧基-2-嘧啶基氨基羰基)-3-(三氟甲基)-2-吡啶磺酰胺; 啶嘧磺隆

Database IDs

• CAS Number: 104040-78-0
• MDL Number: MFCD00274594
• PubChem SID: 24860822; 162251537
• PubChem CID: 93539

CALCULATED PROPERTIES

• Acid pKa: 4.9798
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.863284
• LogD (pH = 7.4): 1.4287015
• Log P: 2.3590655
• Molar Refractivity: 87.2076 cm^3
• Polarizability: 32.253372 Å^3
• Polar Surface Area: 132.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UT7930000
• 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: Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H12F3N5O5S

DETAILS

Sigma Aldrich - 34052

Legal Information
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