60-80-0
Product Name:
Antipyrine
Formula:
C11H12N2O
Synonyms:
2,3-Dimethyl-1-phenyl-3-pyrazolin-5-one;Antipyrine;Marenostrin;Phenazone;Phenazonum
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | 319 °C |
| Melting Point | 114 °C |
| Solubility | 25.2 [ug/mL] (The mean of the results at pH 7.4) |
| Density | Relative density (water = 1): 1.19 |
| LogP | 0.38 |
| Ionization Efficiency | Positive |
| Caco2 Permeability | -4.55 |
| Dissociation Constants | 1.4 |
| Collision Cross Section | 137.7 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Kovats Retention Index | 1830 1847 1830 1895 1900 1830 1850.5 1848 1860 |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H302:Acute toxicity,oral |
| Precautionary Statement Codes |
P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 188.23 g/mol |
|---|---|
| XLogP3 | 0.4 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 188.094963011 g/mol |
| Monoisotopic Mass | 188.094963011 g/mol |
| Topological Polar Surface Area | 23.6 Ų |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 267 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Antipyrine is a pyrazolone derivative that is 1,2-dihydropyrazol-3-one substituted with methyl groups at N-1 and C-5 and with a phenyl group at N-2. It has a role as a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic and an environmental contaminant.