sodium 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 157533
• Molecular Formular: C14H11F3N5NaO7S
• Molecular Mass: 473.3164196
• Monoisotopic Mass: 473.02289766
• SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)c1c(ccc(n1)C(F)(F)F)C(=O)[O-])OC.[Na+]
• Canonical SMILES: COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1nc(ccc1C(=O)[O-])C(F)(F)F.[Na+]
• InChI: InChI=1S/C14H12F3N5O7S.Na/c1-28-8-5-9(29-2)20-12(19-8)21-13(25)22-30(26,27)10-6(11(23)24)3-4-7(18-10)14(15,16)17;/h3-5H,1-2H3,(H,23,24)(H2,19,20,21,22,25);/q;+1/p-1
• InChIKey: BNYVDBMKDAJJOU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-6-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: sodium 2-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-6-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: 2-[(4,6-Dimethoxypyrimidin-2-ylcarbamoyl)sulfamoyl]-6-(trifluoromethyl)nicotinic acid sodium salt; Flupyrsulfuron-methyl sodium; 2-[(4,6-二甲氧基嘧啶-2-基氨基甲酰基)氨磺酰]-6-(三氟甲基)烟酸 钠盐; 氟啶嘧磺隆 钠

Database IDs

• CAS Number: 144740-54-5
• MDL Number: MFCD16660259
• PubChem SID: 162251670
• PubChem CID: 67807370

CALCULATED PROPERTIES

• Acid pKa: 3.4827678
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -0.06596188
• LogD (pH = 7.4): -1.8913667
• Log P: 2.402499
• Molar Refractivity: 104.9289 cm^3
• Polarizability: 34.70591 Å^3
• Polar Surface Area: 172.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 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

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H13F3N5NaO7S

DETAILS

Sigma Aldrich - 32405

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