1-(2,3-Epoxypropyl)-2-methyl-5-nitroimidazole
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Basic information
- CAS
16773-52-7- Standard SMILES
Cc1ncc([N+](=O)[O-])n1CC1CO1- InChIKey
NLXRQOREXATYEE-UHFFFAOYSA-N- Molecular formula
- C7H9N3O3
- Average molar mass
- 183.16 g/mol
- Monoisotopic mass
- 183.06439116
Names & identifiers
- Preferred name
- 1-(2,3-Epoxypropyl)-2-methyl-5-nitroimidazole
- IUPAC
- 2-methyl-5-nitro-1-(oxiran-2-ylmethyl)imidazole
- English name
- 1-(2,3-EPOXYPROPYL)-2-METHYL-5-NITROIMIDAZOLE
- Molecular formula
- C7H9N3O3
- Molecular weight
- 183.16
Names & synonyms
16773-52-71-(2,3-Epoxypropyl)-2-methyl-5-nitroimidazole2-Methyl-5-nitro-1-(2-oxiranylmethyl)-1H-imidazoleBRN 0613771C59XV6EY55UNII-C59XV6EY55Imidazole, 1-(2,3-epoxypropyl)-2-methyl-5-nitro-ORNIDAZOLE METABOLITE M31H-IMIDAZOLE, 2-METHYL-5-NITRO-1-(2-OXIRANYLMETHYL)-5-23-05-00076 (Beilstein Handbook Reference)3'-DE(CHLORO)-2',3'-EPOXY-ORNIDAZOLERefChem:73975
Show more names
Ornidazole impuritiesOrnidazole impurity IVOrnidazole Impurity ⅣLevornidazole ImpurityⅡ:Ornidazole EP impurity CLeft Ornidazole Impurity IIMorpholine Nitrazole Impurity IV3-(2-Methyl-5-nitro-1H-imidazol-1-y
Ornidazole Epoxide2-methyl-5-nitro-1-(oxiran-2-ylmethyl)imidazole2-methyl-5-nitro-1-(oxiran-2-ylmethyl)-1H-imidazole2-Methyl-5-nitro-1-[(oxiran-2-yl)methyl]-1H-imidazoleOrnidazole Impurity 33-(2-Methyl-5-nitro-1H-imidazol-1-yl)-1,2-epoxypropaneSCHEMBL10676349DTXSID00937382
Database identifiers
- CAS
16773-52-7- PubChem CID
- 86063
- DTXSID
DTXSID00937382- UNII
- C59XV6EY55
- EC Number
- 642-335-0
- Nikkaji
- J49.328G
Properties
Computed structural propertiesFilling in
- XLogP
- 0
- Topological polar surface area
- 76.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 218
Physicochemical properties
- Melting point
- 110 · 110-111 °C
- Boiling point
- 395.5 · 395.5±12.0 °C(Predicted)
- Density
- 1.59 · 1.59±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 2.69 · 2.69±0.35(Predicted)
- color
- Off-White to Light Yellow
- InChI
- InChI=1S/C7H9N3O3/c1-5-8-2-7(10(11)12)9(5)3-6-4-13-6/h2,6H,3-4H2,1H3
- InChIKey
- NLXRQOREXATYEE-UHFFFAOYSA-N
- SMILES
- C1(C)N(CC2CO2)C([N+]([O-])=O)=CN=1
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 59 XV6EY55 · C59XV6EY55
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Chemistry & industry
Applications
Uses2-Methyl-5-nitro-1-(2-oxiranylmethyl)-1H-imidazole is an impurity of Ornidazole which has antifertility activity.
Uses2-Methyl-5-nitro-1-(2-oxiranylmethyl)-1H-imidazole is an impurity of Ornidazole (O688500) which has antifertility activity.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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