Ro 11-3696
Basic information
- CAS
60174-20-1- Standard SMILES
COCC(O)Cn1c([N+](=O)[O-])cnc1C- InChIKey
APGBOPOUAJNSOX-UHFFFAOYSA-N- Molecular formula
- C8H13N3O4
- Average molar mass
- 215.21 g/mol
- Monoisotopic mass
- 215.0906059
Overview
structure
Names & identifiers
- Preferred name
- Ro 11-3696
- IUPAC
- 1-methoxy-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-ol
- English name
- α-Methoxymethyl-2-methyl-5-nitro-1H-imidazole-1-ethanol
- Molecular formula
- C8H13N3O4
- Molecular weight
- 215.21
Names & synonyms
60174-20-1Ro 11-36961-(2-Hydroxy-3-methoxypropyl)-2-methyl-5-nitroimidazoleRefChem:930811alpha-(Methoxymethyl)-2-methyl-5-nitroimidazole-1-ethanol1-methoxy-3-(2-methyl-5-nitro-1h-imidazol-1-yl)propan-2-olOrnidazole Impurity 401-methoxy-3-(2-methyl-5-nitroimidazol-1-yl)propan-2-olalpha-Methoxymethyl-2-methyl-5-nitro-1H-imidazole-1-ethanolBRN 0530216Ro-11-36965-23-05-00073 (Beilstein Handbook Reference)
Show more names
α-Methoxymethyl-2-methyl-5-nitro-1H-imidazole-1-ethanolα-(Methoxymethyl)-2-methyl-5-nitro-1H-imidazole-1-ethanol1H-Imidazole-1-ethanol, α-(methoxymethyl)-2-methyl-5-nitro-
orb1695452DTXSID60875756Imidazole-1-ethanol, alpha-(methoxymethyl)-2-methyl-5-nitro-AKOS040753773DB-299356T343421-(2-OH-3-MEOPR)-2-ME-5-NO2IMIDAZOLE
Database identifiers
- CAS
60174-20-1- PubChem CID
- 94593
- DTXSID
DTXSID60875756- Nikkaji
- J1.093F
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 220
Experimental & physicochemical properties
LogP0.04
Physicochemical properties
- Melting point
- 79 · 79-82 °C
- Boiling point
- 443 · 443.0±40.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 13.69 · 13.69±0.20(Predicted)
Chemistry & industry
Applications
DescriptionRo 11-3696 is a bio-active chemical.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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