Imidazole-2-carboxaldehyde

Iupac Name：1H-imidazole-2-carbaldehyde

Molecular Weight：96.089

Modify Date.: 2022-10-28 01:47

Introduction: 1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes. View more+

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1. Names and Identifiers

1.1 Name: Imidazole-2-carboxaldehyde
1.2 Synonyms: 1H-2-imidazolecarbaldehyde 1H-Imidazole-2-carbaldehyde 1H-IMIDAZOLE-2-CARBOXALDEHYDE 2-1H-imidazolcarbaldehyde 2-AcetliMidazole 2-FORMAYLIMIDAZOLE 2-Formyl-1H-imidazole 2-FORMYLIMIDAZOLE 2-Formylimidazole2-Imidazolecarboxaldehyde 2-Imidazolecarbaldehyde 2-IMIDAZOLECARBOXALDEHYDE 2-imidazolylcarboxaldehyde 2-Imidazolylformaldehyde IMIDAZOL-2-CARBALDEHYDE imidazole 2-carboxaldeyde IMIDAZOLE-2-CARBALDEHYDE Imidazole-2-carboxal Imidazole-2-formaldehyde MFCD00003544

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

2.1 Density: 1.322

2.1 Melting point: 209℃ (dec.)

2.1 Boiling point: 296.5 °C at 760 mmHg

2.1 Refractive index: 1.62

2.1 Flash Point: 137.5 °C

2.1 Precise Quality: 96.03240

2.1 PSA: 45.75000

2.1 logP: 0.22220

2.1 Appearance: Gray Powder

2.2 Storage: 2-8°C

2.3 Chemical Properties: White to light brown solid

2.4 pKa: 11.48±0.10(Predicted)

2.5 Water Solubility: Soluble in water.

2.6 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: 1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes.

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S3;S36/37/39

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H315; H319; H335

4.1 WGK Germany: 3

4.1 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

4.2 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

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

Mass spectrum (electron ionization)

7. Synthesis Route

10111-08-7Total: 3 Synthesis Route

65276-01-9

10111-08-7 189 Suppliers

Literatures:
Lazaro Martinez, Juan Manuel; Romasanta, Pablo Nicolas; Chattah, Ana Karina; Buldain, Graciela Yolanda Journal of Organic Chemistry, 2010 , vol. 75, # 10 p. 3208 - 3213
Yield: ~90%

67478-50-6 15 Suppliers

10111-08-7 189 Suppliers

Literatures:
Kaptein, Bernard; Kellogg, Richard M.; Bolhuis, F. van Recueil des Travaux Chimiques des Pays-Bas, 1990 , vol. 109, # 6 p. 388 - 395
Yield: ~84%

78667-05-7

10111-08-7 189 Suppliers

Literatures:
Zlotorzynska, Maria; Sammis, Glenn M. Organic Letters, 2011 , vol. 13, # 23 p. 6264 - 6267
Yield: ~81%

8. Precursor and Product

precursor:

65276-01-9

67478-50-6

78667-05-7

product :

111851-98-0

473927-72-9

13750-84-0

169378-52-3

10045-65-5

112655-19-3

53332-64-2

58610-69-8

161500-05-6

13750-81-7

3724-26-3

235-05-2

67478-50-6

33543-81-6

85102-93-8

54534-92-8

54534-78-0

View all

9. Other Information

9.0 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.

9.1 BRN: 4371302

9.2 Chemical Properties: White to light brown solid

9.3 Uses: 1H-Imidazole-2-carboxaldehyde is a novel PTP1b inhibitor with potential application to treat type 2 diabetes.

9.4 Uses: Used in a study of the imidazole-directed allylation of aldimines.1

10. 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
CACTVS Substructure Key Fingerprint: AAADcYBjIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAAAADhgwYtkBbJkACoABo35AAAgC2TEqAJQYCYMACASAAACCAQAAAIEAKAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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Imidazole-2-carboxaldehyde