5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid

• ChemBase ID: 157754
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: CCc1cc(c(nc1)C1=NC(C(=O)N1)(C)C(C)C)C(=O)O
• Canonical SMILES: CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C15H19N3O3/c1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
• InChIKey: XVOKUMIPKHGGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: imazethapyr
• Synonyms: 2-(4,5-Dihydro-4-isopropyl-4-methyl-5-oxo-1H-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid; Imazethapyr; 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1h-imidazol-2-yl)-5-ethyl-3-pyridinecarboxylic acid; 2-[4,5-二氢-4-甲基-4-(1-甲基乙基)-5-氧代-1H-咪唑-2-基]-5-乙基-3-吡啶羧酸; 咪草烟

Database IDs

• CAS Number: 81335-77-5
• MDL Number: MFCD00274561
• Beilstein Number: 7437150
• PubChem SID: 162251891; 24863229; 24899140
• PubChem CID: 54740

CALCULATED PROPERTIES

• Acid pKa: 3.6749008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5661039
• LogD (pH = 7.4): -0.90557283
• Log P: 2.2752934
• Molar Refractivity: 77.6693 cm^3
• Polarizability: 29.494593 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: US5682900
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C15H19N3O3

DETAILS

Sigma Aldrich - 37923

Legal Information
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