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Imidazole-2-carboxaldehyde structure
Imidazole-2-carboxaldehyde structure

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. View more+
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:?IrritantXi
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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