Basic information
- CAS
59253-71-3- Standard SMILES
COC(=O)c1[nH]cnc1C#N- InChIKey
WFHXHWSOSWTZSL-UHFFFAOYSA-N- Molecular formula
- C6H5N3O2
- Average molar mass
- 151.12 g/mol
- Monoisotopic mass
- 151.03817641
Names & identifiers
- Preferred name
- Methyl 4-cyano-1H-imidazole-5-carboxylate
- IUPAC
- methyl 4-cyano-1H-imidazole-5-carboxylate
- English name
- 1H-Imidazole-4-carboxylicacid,5-cyano-,methylester(9CI)
- Molecular formula
- C6H5N3O2
- Molecular weight
- 151.12
Names & synonyms
Methyl 4-cyano-1H-imidazole-5-carboxylate59253-71-3DTXSID50342008RefChem:355685DTXCID70293088methyl 5-cyano-1H-imidazole-4-carboxylate1H-Imidazole-4-carboxylicacid,5-cyano-,methylester(9CI)WFHXHWSOSWTZSL-UHFFFAOYSA-NZB1089AKOS038551382Methyl 4-cyano-1H-imidazole-5-carboxylate #EN300-310197
Show more names
1H-Imidazole-5-carboxylic acid, 4-cyano-, methyl ester
Imidazole-5-carboxylic acid, 4-cyano-, methyl ester
Database identifiers
- CAS
59253-71-3- PubChem CID
- 577757
- DTXSID
DTXSID50342008
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 78.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 460.2 · 460.2±30.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- pka
- 6.73 · 6.73±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers4 total
环生美森医药技术（山东）有限公司0531-88762217 18301471076 · [email protected]
常州协丰医药研发有限公司519-85601385 · [email protected]
常州优瑞医药科技有限公司18168818882 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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