CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White to tan powder; Aqueous solution: clear pale yellow to dark green liquid; [HSDB] |
|---|---|
| Color/Form | Clear, slightly viscous, pale yellow to dark green aqueous liquid |
| Odor | Slight ammonical odor |
| Melting Point | 171 °C |
| Solubility | In acetone 3.39, dimethyl sulfoxide 47.1, hexane 0.00095, methanol 10.5, dichloromethane 8.72, toluene 0.180 (25 °C, all in g/100 mL) |
| Density | 0.34 g/mL |
| Vapor Pressure | VP: <0.013 mPa at 60 °C |
| LogP | log Kow = 0.22 |
| Stability/Shelf Life | Stable for at least 2 yr at 25 °C, 1 yr at 37 °C, & 3 months at 45 °C. Stable in aqueous media at pH 5-pH 9 in the dark; avoid storage >45 °C. In solution, the acid is decomposed in simulated sunlight; DT50 6 days at pH 5-pH 9. |
| Decomposition | In solution, the acid is decomposed in simulated sunlight; DT50 6 days at pH 5-pH 9. |
| Corrosivity | Corrosive to iron, mild steel, and brass, but not to #304 stainless steel |
| Dissociation Constants | pKa = 1.81 |
| Collision Cross Section | 157.81 Ų [M+H]+ [CCS Type: DT, Method: stepped-field] |
| Other Experimental Properties | Stable for at least 2 yrs at 25 °C, 1 year at 37 °C, and 3 months at 45 °C. Stable in aqueous media at pH 5 to pH 9 in the dark... In solution, the acid is decomposed in simulated sunlight |
| Chemical Classes | Pesticides -> Herbicides, Imidazolinone |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P337+P313:IF eye irritation persists: Get medical advice/attention. |
COMPUTED DESCRIPTORS
| Molecular Weight | 261.28 g/mol |
|---|---|
| XLogP3 | 1.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Exact Mass | 261.11134135 g/mol |
| Monoisotopic Mass | 261.11134135 g/mol |
| Topological Polar Surface Area | 91.6 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 433 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid is a pyridinemonocarboxylic acid that is nicotinic acid which is substituted at position 2 by a 4,5-dihydro-imidazol-2-yl group, which in turn is substituted at positions 4, 4, and 5 by isopropyl, ethyl, and oxo groups, respectively. It is a member of pyridines, a member of imidazolines, an imidazolone and a pyridinemonocarboxylic acid.