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

• ChemBase ID: 122314
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: C1(=NC(C(=O)N1)(C(C)C)C)c1c(cc2c(n1)cccc2)C(=O)O
• Canonical SMILES: CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C
• InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)
• InChIKey: CABMTIJINOIHOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
• IUPAC Traditional name: imazaquin
• Synonyms: 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)quinoline-3-carboxylic acid; Imazaquin; 灭草喹

Database IDs

• CAS Number: 81335-37-7
• MDL Number: MFCD00778521
• Beilstein Number: 5450078
• PubChem SID: 24863580; 162216667; 24899148
• PubChem CID: 54739

CALCULATED PROPERTIES

• Acid pKa: 3.6689467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0024773
• LogD (pH = 7.4): -0.48096457
• Log P: 2.726477
• Molar Refractivity: 84.1053 cm^3
• Polarizability: 33.360676 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: VB2009800
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 21
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C17H17N3O3

DETAILS

Sigma Aldrich - 37878

Legal Information
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