Basic information
- CAS
4750-57-6- Standard SMILES
Cn1c([N+](=O)[O-])cnc1C=O- InChIKey
JLQLFVSTEDRFAD-UHFFFAOYSA-N- Molecular formula
- C5H5N3O3
- Average molar mass
- 155.11 g/mol
- Monoisotopic mass
- 155.03309102
Names & identifiers
- Preferred name
- 1-Methyl-5-nitro-1H-imidazole-2-carbaldehyde
- IUPAC
- 1-methyl-5-nitroimidazole-2-carbaldehyde
- English name
- 1-Methyl-5-nitro-1H-imidazole-2-carbaldehyde
- Molecular formula
- C5H5N3O3
- Molecular weight
- 155.11
Names & synonyms
1-Methyl-5-nitro-1H-imidazole-2-carbaldehyde4750-57-61-methyl-5-nitroimidazole-2-carbaldehyde1-Methyl-2-formyl-5-nitroimidazoleImidazole-2-carboxaldehyde, 1-methyl-5-nitro-EINECS 225-270-9L 12375NSC 302660BRN 0610005ZK 289431-Methyl-5-nitro-imidazole-2-carboxaldehyde2-Formyl-1-methyl-5-nitroimidazole
Show more names
1H-Imidazole-2-carboxaldehyde, 1-methyl-5-nitro-1-METHYL-5-NITRO-1H-IMIDAZOLE-2-CARBALDEHYDE(WXG00257)
5-24-02-00085 (Beilstein Handbook Reference)CHEMBL133132SCHEMBL8538434SCHEMBL9126389DTXSID20197168EAA75057NSC302660AKOS006227921
Database identifiers
- CAS
4750-57-6- PubChem CID
- 78487
- DTXSID
DTXSID20197168- ChEMBL
CHEMBL133132- EC Number
- 225-270-9
- Nikkaji
- J61.490D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 178
Experimental & physicochemical properties
LogP-0.69
Physicochemical properties
- Melting point
- 95 · 95-98 °C
- Boiling point
- 368.8 · 368.8±34.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -0.78 · -0.78±0.25(Predicted)
Chemistry & industry
Suppliers5 total
天津林宸科技有限公司15122256084 15122256084 · [email protected]
上海指月生物科技有限公司13918644899 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
30 records
Compound notes
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