3-(2-Methyl-5-nitroimidazole-1-yl)-1,2-propanediol
Basic information
- CAS
62580-80-7- Standard SMILES
Cc1ncc([N+](=O)[O-])n1CC(O)CO- InChIKey
QQNYOVQUGLPEFB-UHFFFAOYSA-N- Molecular formula
- C7H11N3O4
- Average molar mass
- 201.18 g/mol
- Monoisotopic mass
- 201.07495583
Overview
a major metabolite of ornidazole
Names & identifiers
- Preferred name
- 3-(2-Methyl-5-nitroimidazole-1-yl)-1,2-propanediol
- IUPAC
- 3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
- English name
- 3-(2-methyl-5-nitroimidazole-1-yl)-1,2-propanediol
- Molecular formula
- C7H11N3O4
- Molecular weight
- 201.18
Names & synonyms
M4-ornidazole3-(2-Methyl-5-nitroimidazole-1-yl)-1,2-propanediol3-(2-methyl-5-nitroimidazol-1-yl)-1,2-propanediolRefChem:91093062580-80-7Ornidazole Diol3-(2-methyl-5-nitro-1h-imidazol-1-yl)propane-1,2-diolRo 11-2616DA 38383-(2-Methyl-5-nitro-1H-imidazol-1-yl)-1,2-propanediol3-Deschloro-3-hydroxy Ornidazole3-(2-methyl-5-nitroimidazol-1-yl)propane-1,2-diol
Show more names
DA-3838Ro-11-2616Oronazole diolOrnidazole Impurity IOrnidazole Impurity ⅡOrnidazole impurity IIOrnidazole 3-Hydroxy AnalogLeft ornidazole impurity IIIMorpholine Nitrazole Impurity II
IM5MUU9WNBOrnidazole-6-deschloro-6-hydroxy1,2-Propanediol, 3-(2-methyl-5-nitro-1H-imidazol-1-yl)-Ornidazole Impurity 4UNII-IM5MUU9WNBCHEMBL152829orb1706865SCHEMBL5369092
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
LogP-0.59
Physicochemical properties
- Melting point
- 102 · 102.0-104.5 °C
- Boiling point
- 512.8 · 512.8±45.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 13.69 · 13.69±0.20(Predicted)
- color
- Off-White to Pale Beige
- FDA UNII
- 5 MUU9WNB · IM5MUU9WNB
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
Uses3-Deschloro-3-hydroxy Ornidazole is a metabolite of Ornidazole; an anti-infective.
Uses3-Deschloro-3-hydroxy Ornidazole is a metabolite of Ornidazole (O688500); an anti-infective.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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