sodium 2-[1-({[(3,5-difluorophenyl)carbamoyl]amino}imino)ethyl]pyridine-3-carboxylate

• ChemBase ID: 157751
• Molecular Formular: C15H11F2N4NaO3
• Molecular Mass: 356.2594164
• Monoisotopic Mass: 356.06969095
• SMILES: C/C(=N\NC(=O)Nc1cc(cc(c1)F)F)/c1c(cccn1)C(=O)[O-].[Na+]
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)[O-])\C.[Na+]
• InChI: InChI=1S/C15H12F2N4O3.Na/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11;/h2-7H,1H3,(H,22,23)(H2,19,21,24);/q;+1/p-1
• InChIKey: JUNDBKFAZXZKRA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[1-({[(3,5-difluorophenyl)carbamoyl]amino}imino)ethyl]pyridine-3-carboxylate
• IUPAC Traditional name: sodium 2-[1-({[(3,5-difluorophenyl)carbamoyl]amino}imino)ethyl]pyridine-3-carboxylate
• Synonyms: 2-{1-(3,5-Difluorophenylaminocarbonylhydrazono)ethyl}-3-pyridinecarboxylic acid monosodium salt; Diflufenzopyr sodium salt; 氟吡草腙 单钠盐; 二氟吡隆 钠盐

Database IDs

• CAS Number: 109293-98-3
• MDL Number: MFCD04974587
• PubChem SID: 162251888; 24863621
• PubChem CID: 23676752

CALCULATED PROPERTIES

• Acid pKa: 3.6720586
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13189751
• LogD (pH = 7.4): -1.3496174
• Log P: 1.9729692
• Molar Refractivity: 92.5128 cm^3
• Polarizability: 29.409805 Å^3
• Polar Surface Area: 106.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20-52
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H332
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H11F2N4NaO3

DETAILS

Sigma Aldrich - 37916

Legal Information
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