Imidazole-2-carboxaldehyde
- Iupac Name：1H-imidazole-2-carbaldehyde
- CAS No.：10111-08-7
- Molecular Weight：96.089
- Introduction: 1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes.
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1. Names and Identifiers
- 1.1 Name
- Imidazole-2-carboxaldehyde
- 1.2 Synonyms
1H-Imidazole-2-carbaldehyde 1H-IMIDAZOLE-2-CARBOXALDEHYDE 2-FORMYLIMIDAZOLE 2-Formylimidazole2-Imidazolecarboxaldehyde 2-Imidazolecarbaldehyde 2-IMIDAZOLECARBOXALDEHYDE 2-Imidazolylformaldehyde IMIDAZOL-2-CARBALDEHYDE IMIDAZOLE-2-CARBALDEHYDE Imidazole-2-formaldehyde
- 1.3 CAS No.
- 10111-08-7
- 1.4 CID
- 24955
- 1.5 EINECS(EC#)
- 600-165-4
- 1.6 Molecular Formula
- C4H4N2O (isomer)
- 1.7 Inchi
- InChI=1S/C4H4N2O/c7-3-4-5-1-2-6-4/h1-3H,(H,5,6)
- 1.8 InChkey
- XYHKNCXZYYTLRG-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CN=C(N1)C=O
- 1.10 Isomers Smiles
- C1=CN=C(N1)C=O
2. Properties
- 3.1 Density
- 1.322
- 3.1 Melting point
- 209℃ (dec.)
- 3.1 Boiling point
- 296.5 °C at 760 mmHg
- 3.1 Refractive index
- 1.62
- 3.1 Flash Point
- 137.5 °C
- 3.1 Vapour pressure
- 0.00143mmHg at 25°C
- 3.1 Precise Quality
- 96.03240
- 3.1 PSA
- 45.75000
- 3.1 logP
- 0.22220
- 3.1 Appearance
- white powder
- 3.2 Chemical Properties
- White to light brown solid
- 3.3 pKa
- 11.48±0.10(Predicted)
- 3.4 Water Solubility
- Soluble in water.
- 3.5 StorageTemp
- 2-8°C
3. Use and Manufacturing
- 4.1 Storage
- Keep Cold. Air Sensitive.
- 4.2 Usage
- 1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes.
4. Safety and Handling
- 5.1 Symbol
- GHS07;
- 5.1 Hazard Codes
- Xi
- 5.1 Signal Word
- Warning
- 5.1 Risk Statements
- R36/37/38
- 5.1 Safety Statements
- S26;S3;S36/37/39
- 5.1 Hazard Class
- IRRITANT
- 5.1 Hazard Declaration
- H315; H319; H335
- 5.1 WGK Germany
- 3
- 5.1 Safety
-
Hazard Codes:?
Xi
Risk Statements: 36/37/38
R36/37/38: 1H-Imidazole-2-carboxaldehyde (CAS NO.10111-08-7) is irritating to eyes, respiratory system and skin.
Safety Statements:3-26-36/37/39
S3: Keep in a cool place.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
F: 10
Hazard Note: Irritant
HazardClass: IRRITANT
- 5.2 Sensitive
- Air Sensitive
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
Eye irritation, Category 2
Specific target organ toxicity \u2013 single exposure, Category 3
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. |
| Storage | P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
8. Other Information
- 8.0 BRN
- 4371302
- 8.1 Chemical Properties
- White to light brown solid
- 8.2 Uses
- 1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes.
- 8.3 Uses
- Used in a study of the imidazole-directed allylation of aldimines.1
- 8.4 Usage
- Imidazole-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.
9. Computational chemical data
- Molecular Weight：96.089g/mol
- Molecular Formula：C4H4N2O
- Compound Is Canonicalized：True
- XLogP3-AA：_0.1
- Exact Mass：96.032362755
- Monoisotopic Mass：96.032362755
- Complexity：74.1
- Rotatable Bond Count：1
- Hydrogen Bond Donor Count：1
- Hydrogen Bond Acceptor Count：2
- Topological Polar Surface Area：45.8
- Heavy Atom Count：7
- Defined Atom Stereocenter Count：0
- Undefined Atom Stereocenter Count：0
- Defined Bond Stereocenter Count：0
- Undefined Bond Stereocenter Count：0
- Isotope Atom Count：0
- Covalently-Bonded Unit Count：1
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