Basic information
- CAS
705-19-1- Standard SMILES
Cc1nc([N+](=O)[O-])cn1CCO- InChIKey
RSXWJXPKLRYMHW-UHFFFAOYSA-N- Molecular formula
- C6H9N3O3
- Average molar mass
- 171.15 g/mol
- Monoisotopic mass
- 171.06439116
Overview
RN given refers to parent cpd; structure in Negwer, 5th ed, #412
Names & identifiers
- Preferred name
- Isometronidazole
- IUPAC
- 2-(2-methyl-4-nitroimidazol-1-yl)ethanol
- English name
- 2-(2-Methyl-4-nitro-imidazol-1-yl)-ethanol
- Molecular formula
- C6H9N3O3
- Molecular weight
- 171.15
Names & synonyms
Isometronidazole705-19-12-(2-Methyl-4-nitro-1H-imidazol-1-yl)ethanolIzoklionImidazole-1-ethanol, 2-methyl-4-nitro-0WI2PRW4QMDTXSID00220766RP-8979SC-16427iso-metronidazoleRefChem:1495501-(2'-hydroxyethyl)-2-methyl-4-nitroimidazole
Show more names
RP 8979M002006IsometronidazolMetronidazole Impurity81Metronidazole Impurity36Isometronidazole, Izoklion
DTXCID301432572-(2-methyl-4-nitro-1H-imidazol-1-yl)ethan-1-olMetronidazole EP Impurity E1H-Imidazole-1-ethanol, 2-methyl-4-nitro-2-Methyl-4-nitroimidazole-1-ethanol1H-Imidazole-1-ethanol,2-methyl-4-nitro-MFCD001960222-(2-Methyl-4-nitro-1-imidazolyl)ethanol
Database identifiers
- CAS
705-19-1- PubChem CID
- 69715
- DTXSID
DTXSID00220766- ChEMBL
CHEMBL506657- UNII
- 0WI2PRW4QM
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
LogP-0.59
Physicochemical properties
- Melting point
- 140 °C · 140 °C
- Boiling point
- 405.4 · 405.4±25.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 14.44 · 14.44±0.10(Predicted)
- color
- Off-White to Orange
- Major Application
- pharmaceutical
- InChI
- 1S/C6H9N3O3/c1-5-7-6(9(11)12)4-8(5)2-3-10/h4,10H,2-3H2,1H3
- InChIKey
- RSXWJXPKLRYMHW-UHFFFAOYSA-N
- SMILES
- [N+](=O)([O-])c1nc([n](c1)CCO)C
- EWG's Food Scores
- 1 · 1
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesIsometronidazole (Metronidazole EP Impurity E) is an impurity of Metronidazole (M338880), a chemotherapeutic agent that is used as a first line defense against Clostridium difficile (C.diff). Isometronidazole is also a hypoxic cell sensitizer in humans and mice.
Upstream & downstream products
Downstream products
Suppliers71 total
武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州朗欧生物科技有限公司15876533741 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
广州隽唐科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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