methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 157213
• Molecular Formular: C13H15ClN6O7S
• Molecular Mass: 434.8122
• Monoisotopic Mass: 434.04114553
• SMILES: Cn1c(c(c(n1)Cl)C(=O)OC)S(=O)(=O)NC(=O)Nc1nc(cc(n1)OC)OC
• Canonical SMILES: COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl
• InChI: InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
• InChIKey: FMGZEUWROYGLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 3-chloro-5-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]aminosulfonyl}-1-methylpyrazole-4-carboxylate
• Synonyms: Methyl 3-chloro-5-(4,6-dimethoxy-2-pyrimidinylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate; Halosulfuron-methyl; 3-氯-5-(4,6-二甲氧基嘧啶-2-基氨基羰基氨基磺酰基)-1-甲基吡唑-4-羧酸甲酯; 氯吡嘧磺隆

Database IDs

• CAS Number: 100784-20-1
• MDL Number: MFCD01631160
• PubChem SID: 162251350
• PubChem CID: 91763

CALCULATED PROPERTIES

• Acid pKa: 5.030245
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 0.97847074
• LogD (pH = 7.4): 0.52043706
• Log P: 1.4492819
• Molar Refractivity: 109.1254 cm^3
• Polarizability: 36.98646 Å^3
• Polar Surface Area: 163.63 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: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H15ClN6O7S

DETAILS

Sigma Aldrich - 32918

Legal Information
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