4-amino-1-methyl-1H-imidazole-5-carbonitrile
Basic information
- CAS
40637-80-7- Standard SMILES
Cn1cnc(N)c1C#N- InChIKey
MUCJLNAYMQWOJK-UHFFFAOYSA-N- Molecular formula
- C5H6N4
- Average molar mass
- 122.13 g/mol
- Monoisotopic mass
- 122.05924621
Names & identifiers
- Preferred name
- 4-amino-1-methyl-1H-imidazole-5-carbonitrile
- IUPAC
- 5-amino-3-methylimidazole-4-carbonitrile
- English name
- 1H-Imidazole-5-carbonitrile,4-amino-1-methyl-(9CI)
- Molecular formula
- C5H6N4
- Molecular weight
- 122.13
Names & synonyms
40637-80-74-Amino-1-methyl-1h-imidazole-5-carbonitrileRefChem:97667842-894-24-Amino-1-methylimidazole-5-carbonitrile5-amino-3-methylimidazole-4-carbonitrileMFCD005226065-amino-3-methyl-imidazole-4-carbonitrile1H-Imidazole-5-carbonitrile,4-amino-1-methyl-(9CI)SCHEMBL7002977DTXSID201258367QBA63780
Show more names
1H-Imidazole-5-carbonitrile, 4-amino-1-methyl-
AKOS005264457AS-32006SY024466CS-0212722EN300-255018Z1203578655
Database identifiers
- CAS
40637-80-7- PubChem CID
- 407624
- DTXSID
DTXSID201258367- EC Number
- 842-894-2
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 146
Physicochemical properties
- Melting point
- 178 °C · 178 °C(Solv: ethanol (64-17-5))
- Boiling point
- 436.7 · 436.7±30.0 °C(Predicted)
- Density
- 1.32 · 1.32±0.1 g/cm3(Predicted)
- pka
- 3.65 · 3.65±0.61(Predicted)
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301-H311-H331
- Precautionary statements
- 261 · P261-P280-P301+P310-P311
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+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H301-H311-H331
- Precautionary statements
- P261-P280-P301+P310-P311
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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