sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate

• ChemBase ID: 157219
• Molecular Formular: C19H17N4NaO8
• Molecular Mass: 452.35005
• Monoisotopic Mass: 452.09440781
• SMILES: COc1cc(nc(n1)Oc1cccc(c1C(=O)[O-])Oc1nc(cc(n1)OC)OC)OC.[Na+]
• Canonical SMILES: COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+]
• InChI: InChI=1S/C19H18N4O8.Na/c1-26-12-8-13(27-2)21-18(20-12)30-10-6-5-7-11(16(10)17(24)25)31-19-22-14(28-3)9-15(23-19)29-4;/h5-9H,1-4H3,(H,24,25);/q;+1/p-1
• InChIKey: FUHMZYWBSHTEDZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
• IUPAC Traditional name: sodium 2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate
• Synonyms: Sodium 2,6-bis(4,6-dimethoxy-2-pyrimidinyloxy)benzoate; Bispyribac sodium salt; 2,6-Bis[(4,6-dimethoxy-2-pyrimidinyl)oxy]benzoic Acid Sodium Salt; Designee; KIH 2023; Nominee; Nominee 400SC; Regiment; Short-keep; V 10029; Bispyribac Sodium; 2,6-双(4,6-二甲氧基嘧啶-2-氧基)苯甲酸钠; 双草醚

Database IDs

• CAS Number: 125401-92-5
• MDL Number: MFCD02314071
• PubChem SID: 162251356
• PubChem CID: 23682789

CALCULATED PROPERTIES

• Acid pKa: 2.9395826
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 1.3716743
• LogD (pH = 7.4): 0.40774742
• Log P: 3.8890994
• Molar Refractivity: 116.9603 cm^3
• Polarizability: 39.960304 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DG4436200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: 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): C19H17N4NaO8

DETAILS

Sigma Aldrich - 32967

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

Toronto Research Chemicals - B525400

Bispyribac is used as a herbicide for the prevention and control of weeds.

REFERENCES

• Alister, C., et al.: Crop Prot., 25, 202 (2006)
• Chandi, G., et al.: J. Food Eng., 79, 592 (2006)
• Wilkowska, A., et al.: Food Chem., 125, 803 (2006)