Ipronidazole
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Basic information
- CAS
14885-29-1- Standard SMILES
CC(C)c1ncc([N+](=O)[O-])n1C- InChIKey
NTAFJUSDNOSFFY-UHFFFAOYSA-N- Molecular formula
- C7H11N3O2
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.0851266
Overview
Ipronidazole is a member of imidazoles and a C-nitro compound.
Names & identifiers
- Preferred name
- Ipronidazole
- IUPAC
- 1-methyl-5-nitro-2-propan-2-ylimidazole
- English name
- Ipronidazole
- Molecular formula
- C7H11N3O2
- Molecular weight
- 169.18
Names & synonyms
IPRONIDAZOLE14885-29-12-Isopropyl-1-methyl-5-nitroimidazole1H-Imidazole, 1-methyl-2-(1-methylethyl)-5-nitro-IpronidazolRo 7-1554IpronidazoloIpronidazolumNSC-109212DTXSID7046839RO-7-1554NSC109212
Show more names
IpropanRo7-1554C14370700 IpronidazoleIpronidazole (Standard)Ipronidazole in MethanolIpronidazole Solution, 100ppmIpronidazole 100 μg/ml Methanol
Ro-71554045BU63E23DTXCID5026839RefChem:791229238-957-3Ipropran1-methyl-5-nitro-2-propan-2-ylimidazoleRo 07-1554
Database identifiers
- CAS
14885-29-1- PubChem CID
- 26951
- DTXSID
DTXSID7046839- ChEMBL
CHEMBL334786- ChEBI
CHEBI:181451- UNII
- 045BU63E23
- EC Number
- 238-957-3
- Nikkaji
- J3.773G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
LogP1.08
Human DrugsPharmaceuticals
Collision Cross Section
138.1 Ų [M+H]+ [CCS Type: TW; Method: calibrated with Waters Major Mix]
126.1 Ų [M+H]+ [CCS Type: TW]
133.47 Ų [M+H]+
Physicochemical properties
- Melting point
- 60 ° · 60°
- Boiling point
- 298.47 °C · 298.47°C (rough estimate)
- Density
- 1.2509 · 1.2509 (rough estimate)
- refractive index
- 1.595 · 1.5950 (estimate)
- solubility
- 14 mg/mL; · DMF: 14 mg/mL; DMSO: 11 mg/mL; Ethanol: 12 mg/mL; PBS (pH 7.2): 0.16 mg/mL
- form
- Solid
- pka
- 2.55 · 2.55±0.25(Predicted)
- color
- White to off-white
- Water Solubility
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- Toxicity
- LD50 orally in poults: 640 ± 25 mg/kg (Marusich, p 92)
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
ATC CodeQP - Antiparasitic products, insecticides and repellents
MeSH Pharmacological ClassificationSubstances that are destructive to protozoans.
Uses & manufacturing
Use Classification
Veterinary Drug -> ANTIPROTOZOAL_AGENT -> JECFA Functional Classes
Veterinary Drug -> ANTIPROTOZOAL_AGENT -> JECFA Functional Classes
Pharmaceuticals
Applications
UsesIpronidazole may be used as a reference standard in the determination of ipronidazole in tissue samples using high-performance liquid chromatography coupled with an ultraviolet detector (HPLC) and thermospray tandem mass spectrometry (HPLC-MS/MS).
UsesAn antihistomonal agent. Antiprotozoal (Histomonas).
General DescriptionIpronidazole is a veterinary drug, which is widely used in controlling histomoniasis in turkeys.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Ipronidazole is a C-nitro compound and a member of imidazoles.
Related reactions
8 records
Compound notes
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