oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate

• ChemBase ID: 158374
• Molecular Formular: C17H18N4O6S
• Molecular Mass: 406.41302
• Monoisotopic Mass: 406.09470532
• SMILES: Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC1COC1)C
• Canonical SMILES: O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H18N4O6S/c1-10-7-11(2)19-16(18-10)20-17(23)21-28(24,25)14-6-4-3-5-13(14)15(22)27-12-8-26-9-12/h3-7,12H,8-9H2,1-2H3,(H2,18,19,20,21,23)
• InChIKey: IOXAXYHXMLCCJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxetan-3-yl 2-({[(4,6-dimethylpyrimidin-2-yl)carbamoyl]amino}sulfonyl)benzoate
• IUPAC Traditional name: oxasulfuron
• Synonyms: Oxetan-3-yl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate; Oxasulfuron; 氧杂环丁-3-基 2-[(4,6-二甲基嘧啶-2-基)氨基甲酰氨基磺酰基]苯甲酸酯; 环氧嘧磺隆

Database IDs

• CAS Number: 144651-06-9
• MDL Number: MFCD00871602
• PubChem SID: 162252510; 24870146
• PubChem CID: 86443

CALCULATED PROPERTIES

• Acid pKa: 3.4979982
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4242785
• LogD (pH = 7.4): 0.39577848
• Log P: 1.1299856
• Molar Refractivity: 99.4769 cm^3
• Polarizability: 38.233097 Å^3
• Polar Surface Area: 136.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 48/22-50/53
• Safety Statements: 46-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H373-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H18N4O6S

DETAILS

Sigma Aldrich - 46416

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