4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-ol

• ChemBase ID: 156996
• Molecular Formular: C16H17N3O5S
• Molecular Mass: 363.38828
• Monoisotopic Mass: 363.08889166
• SMILES: Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C
• Canonical SMILES: Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C
• InChI: InChI=1S/C16H17N3O5S/c1-9-10(15(20)11-8-17-19(2)16(11)21)4-5-13(25(3,22)23)14(9)12-6-7-24-18-12/h4-5,8,21H,6-7H2,1-3H3
• InChIKey: IYMLUHWAJFXAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-1-methyl-1H-pyrazol-5-ol
• IUPAC Traditional name: 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-4-methanesulfonyl-2-methylbenzoyl]-2-methylpyrazol-3-ol
• Synonyms: [3-(4,5-Dihydro-3-isoxazolyl)-2-methyl-4-(methylsulfonyl)phenyl](5-hydroxy-1-methyl-1H-pyrazol-4-yl)methanone; Topramezone; [3-(4,5-二氢-3-异噁唑基)-2-甲基-4-(甲磺酰)苯基](5-羟基-1-甲基-1H-吡唑-4-基)甲酮; 吡草磺

Database IDs

• CAS Number: 210631-68-8
• MDL Number: MFCD09953760
• PubChem SID: 162251133
• PubChem CID: 11302979

CALCULATED PROPERTIES

• Acid pKa: 5.5215774
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2545115
• LogD (pH = 7.4): 0.16503158
• Log P: 1.5333443
• Molar Refractivity: 102.663 cm^3
• Polarizability: 35.21355 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H17N3O5S

DETAILS

Sigma Aldrich - 34225

Legal Information
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