1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl}urea

• ChemBase ID: 157415
• Molecular Formular: C13H16N10O5S
• Molecular Mass: 424.39514
• Monoisotopic Mass: 424.10258466
• SMILES: Cn1c(c(cn1)c1nnn(n1)C)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)ncc1c1nnn(n1)C
• InChI: InChI=1S/C13H16N10O5S/c1-22-11(7(6-14-22)10-18-21-23(2)19-10)29(25,26)20-13(24)17-12-15-8(27-3)5-9(16-12)28-4/h5-6H,1-4H3,(H2,15,16,17,20,24)
• InChIKey: MAHPNPYYQAIOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-5-yl]sulfonyl}urea
• IUPAC Traditional name: azimsulfuron
• Synonyms: N-{[(4,6-Dimethoxy-2-pyrimidinyl)amino]carbonyl}-1-methyl-4-(2-methyl-H-tetrazol-5-yl)-1H-pyrazole-5-sulfonamide; Azimsulfuron; N-{[(4,6-二甲氧基-2-嘧啶基)氨基]羰基}-1-甲基-4-(2-甲基-H-四唑-5-基)-1H-吡唑-5-磺酰胺; 四唑嘧磺隆

Database IDs

• CAS Number: 120162-55-2
• MDL Number: MFCD02102190
• Beilstein Number: 8284859
• PubChem SID: 162251552
• PubChem CID: 86355

CALCULATED PROPERTIES

• Acid pKa: 5.0449324
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): 0.22051711
• LogD (pH = 7.4): -0.33409518
• Log P: 0.7109617
• Molar Refractivity: 133.8122 cm^3
• Polarizability: 37.567127 Å^3
• Polar Surface Area: 180.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H16N10O5S

DETAILS

Sigma Aldrich - 32521

Legal Information
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