Basic information
- Standard SMILES
O=Cc1ncc[nH]1- InChIKey
XYHKNCXZYYTLRG-UHFFFAOYSA-N- Molecular formula
- C4H4N2O
- Average molar mass
- 96.09 g/mol
- Monoisotopic mass
- 96.03236275
Names & identifiers
- Preferred name
- 1H-imidazole-2-carbaldehyde
- IUPAC
- 1H-imidazole-2-carbaldehyde
- English name
- Imidazole-2-carboxaldehyde
- Molecular formula
- C4H4N2O
- Molecular weight
- 96.09
Names & synonyms
1H-Imidazole-2-carbaldehydeImidazole-2-carboxaldehydeRefChem:438391600-165-410111-08-72-Formylimidazole1H-IMIDAZOLE-2-CARBOXALDEHYDE2-ImidazolecarboxaldehydeImidazole-2-carbaldehydeMFCD000035442-formyl imidazole1H-Imidazolecarboxaldehyde
Show more names
2-imidazolecarbaldehyde1H-iMidazol-2-carbaldehydeJACS-10111-08-72-AcetliMidazole2-FORMAYLIMIDAZOLE
imidazole-2-aldehyde2-Formyl-1H-imidazoleformylimidazoleimidazolealdehyde2-formyl-imidazoleImidazole-2-carboxaldehyde; 1H-Imidazole-2-carbaldehyde; 2-Formylimidazole; 2-Imidazolecarbaldehyde; 2-Imidazolylformaldehyde;imidazole carbaldehydeimidazolecarboxaldehyde
Database identifiers
- CAS
10111-08-7- PubChem CID
- 24955
- DTXSID
DTXSID70143736- EC Number
- 600-165-4
- Nikkaji
- J100.658D
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 74.1
Physicochemical properties
- Melting point
- 209 °C · 209 °C (dec.) (lit.)
- Boiling point
- 296.5 · 296.5±23.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Sparingly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 11.48 · 11.48±0.10(Predicted)
- color
- Light Brown to Brown
- Water Solubility
- Soluble in water.
- Sensitive
- Air Sensitive
- BRN
- 4371302 · 4371302
- InChI
- InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)
- InChIKey
- XYHKNCXZYYTLRG-UHFFFAOYSA-N
- SMILES
- C1(C=O)NC=CN=1
- CAS DataBase Reference
- 10111 · 10111-08-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 H-imidazole-2-carboxaldehyde · 1H-imidazole-2-carboxaldehyde(10111-08-7)
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36-36/37/39-3
- WGK Germany
- 3 · 3
- F
- 10 · 10
- HazardClass
- IRRITANT
- HS Code
- 29332900 · 29332900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 10
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-36/37/39-3
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesImidazole-2-carboxaldehyde is a novel protein tyrosine phosphatase 1B (PTP1B) inhibitor with an important application to treat type-2 diabetes. It is used in the preparation of tridentate Schiff-base carboxylate-containing ligands by undergoing condensation reaction with amino acids beta-alanine and 2-aminobenzoic acid. It is also involved in the study of the imidazole-directed allylation of aldimines.
Uses1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes.
UsesUsed in a study of the imidazole-directed allylation of aldimines.1
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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Related reactions
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