3-({2-chloroimidazo[1,2-a]pyridin-3-yl}sulfonyl)-1-(4,6-dimethoxypyrimidin-2-yl)urea

• ChemBase ID: 157212
• Molecular Formular: C14H13ClN6O5S
• Molecular Mass: 412.80822
• Monoisotopic Mass: 412.03566623
• SMILES: COc1cc(nc(n1)NC(=O)NS(=O)(=O)c1c(nc2n1cccc2)Cl)OC
• Canonical SMILES: COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1c(Cl)nc2n1cccc2
• InChI: InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
• InChIKey: NAGRVUXEKKZNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-chloroimidazo[1,2-a]pyridin-3-yl}sulfonyl)-1-(4,6-dimethoxypyrimidin-2-yl)urea
• IUPAC Traditional name: 3-{2-chloroimidazo[1,2-a]pyridin-3-ylsulfonyl}-1-(4,6-dimethoxypyrimidin-2-yl)urea
• Synonyms: 1-(2-Chloroimidazo[1,2-a]pyridin-3-ylsulfonyl)-3-(4,6-dimethoxypyrimidin-2-yl)urea; Imazosulfuron; 1-(2-氯咪唑并[1,2-a]吡啶-3-基磺酰基)-3-(4,6-二甲氧基嘧啶-2-基)脲; 咪唑磺隆

Database IDs

• CAS Number: 122548-33-8
• MDL Number: MFCD00272610
• PubChem SID: 162251349
• PubChem CID: 92433

CALCULATED PROPERTIES

• Acid pKa: 5.033516
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.3349794
• LogD (pH = 7.4): 0.8755046
• Log P: 1.8042486
• Molar Refractivity: 98.0751 cm^3
• Polarizability: 36.740654 Å^3
• Polar Surface Area: 136.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13ClN6O5S

DETAILS

Sigma Aldrich - 32919

Legal Information
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