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

• ChemBase ID: 156934
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: CC(C)C1(C(=O)NC(=N1)c1c(cc(cn1)COC)C(=O)O)C
• Canonical SMILES: COCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C
• InChI: InChI=1S/C15H19N3O4/c1-8(2)15(3)14(21)17-12(18-15)11-10(13(19)20)5-9(6-16-11)7-22-4/h5-6,8H,7H2,1-4H3,(H,19,20)(H,17,18,21)
• InChIKey: NUPJIGQFXCQJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: imazamox
• Synonyms: 2-[4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl]-5-(methoxymethyl)-3-pyridinecarboxylic acid; 2-(4-Isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-5-methoxymethylnicotinic acid; Imazamox; 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1h-imidazol-2-yl)-5-(methoxymethyl)-3-pyridinecarboxylic acid; 2-(4-异丙基-4-甲基-5-氧-2-咪唑啉-2-基)-5-甲氧基甲基烟酸; 甲氧咪草烟

Database IDs

• CAS Number: 114311-32-9
• MDL Number: MFCD03427427
• PubChem SID: 162251071
• PubChem CID: 86137

CALCULATED PROPERTIES

• Acid pKa: 3.6406815
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.52306587
• LogD (pH = 7.4): -1.990581
• Log P: 1.3407239
• Molar Refractivity: 79.5942 cm^3
• Polarizability: 30.293756 Å^3
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H19N3O4

DETAILS

Sigma Aldrich - 34227

Legal Information
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