2-MERCAPTO-5-METHOXYBENZIMIDAZOLE

Iupac Name：5-methoxy-1,3-dihydrobenzimidazole-2-thione

Molecular Weight：180.22692

Modify Date.: 2022-10-25 15:44

Introduction: 2-Mercapto-5-methoxybenzimidazole is used in the preparation of COX-2 inhibitors. It is also employed in the preparation of compounds such as 5-methoxy-2[[(4-methoxy-3, 5-dimethyl-2-pyridinyl) methyl] sulfonyl]-1H-benzimidazole, 5-methoxy-2[[(4-methoxy-3, 5-dimethylpyridin-2-yl-1-oxide) methyl] sulfonyl]-1H-benzimidazole as well as tris[μ-1,2-bis(diphenylphosphino)ethane]-1:2κ2P:P′;1:3κ2P:P′;2:3κ2P:P′-di-μ-bromido-1:2κ4Br:Br-bromido-3κBr-tricopper(I) acetone hemisolvate. Furthermore, it acts as a hetercocyclic building block and serves as an intermediate of drug omeprazole1. Finally, it acts as an intermediate for manufacture of the anti-ulcer drug Omeprazole. View more+

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1. Names and Identifiers

1.1 Name: 2-MERCAPTO-5-METHOXYBENZIMIDAZOLE
1.2 Synonyms: 2H-Benzimidazole-2-thione, 1,3-dihydro-5-methoxy- 2-MERCAPTO -5-METHOXY BENZIMIDAZOLE (METOXITIONA ) 2-Mercapto-5-methoxy-1H-benzim 2-MERCAPTO-5-METHOXY-1H-BENZIMIDAZOLE 5-Methoxy-1,3-dihydro-2H-benzimidazole-2-thione 5-METHOXY-1H-BENZO[D]IMIDAZOLE-2-THIOL 5-methoxy-1H-benzoimidazole-2-thiol 5-METHOXY-2-BENZIMIDAZOLEETHIOL 5-METHOXY-2-BENZIMIDAZOLETHIOL 5-Methoxy-2-mercapto 5-METHOXY-2-MERCAPTOBENZIMIDAZOLE 5-methoxy-2-mercapto-benzimidazole 5-METHOXY-2-THIOBENZIMIDAZOLE 5-Methoxybenzimidazole-2-thiol 5-Methoxye-2-mercaplobenzinidazole EINECS 253-326-2 Esomeprazole Impurity 1 H 118/87 MFCD00134581 TIMTEC-BB SBB000219

1.3 CAS No.: 37052-78-1

1.4 CID: 665603

1.5 EINECS(EC#): 253-326-2

1.6 Molecular Formula: C8H8N2OS (isomer)

1.7 Inchi: InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)

1.8 InChkey: KOFBRZWVWJCLGM-UHFFFAOYSA-N

1.9 Canonical Smiles: COC1=CC2=C(C=C1)NC(=S)N2

1.10 Isomers Smiles: COC1=CC2=C(C=C1)NC(=S)N2

2. Properties

2.1 Density: 1.38

2.1 Melting point: 255-262℃

2.1 Boiling point: 309.4 °C at 760 mmHg

2.1 Refractive index: 1.694

2.1 Flash Point: 140.9 °C

2.1 Precise Quality: 180.03600

2.1 PSA: 72.90000

2.1 logP: 2.23410

2.1 Appearance: Very slightly beige powder.

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: off-white to light yellowish-brown powder

2.4 Color/Form: Off-white to light yellow-brown

2.5 pKa: 10.13±0.30(Predicted)

2.6 Water Solubility: insoluble

2.7 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Usage: Reagent used in the synthesis of COX-2 inhibitors 2-MERCAPTO-5-METHOXYBENZIMIDAZOLE Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Symbol: GHS07;

4.1 Hazard Codes: Xn

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R37

4.1 Safety Statements: S26;S36

4.1 Hazard Class: IRRITANT

4.1 Hazard Declaration: H315; H319; H335

4.1 RIDADR: 25kgs

4.1 Caution Statement: P305 + P351 + P338

4.1 WGK Germany: 3

4.1 Sensitive: Air Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H317 May cause an allergic skin reaction H319 Causes serious eye 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. P272 Contaminated work clothing should not be allowed out of the workplace.
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. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. 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.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

7. Synthesis Route

37052-78-1Total: 13 Synthesis Route

96-96-8

37052-78-1 278 Suppliers

Literatures:
Mahajan; Nandre Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2006 , vol. 45, # 7 p. 1756 - 1758
Yield: null

51-66-1 48 Suppliers

37052-78-1 278 Suppliers

Literatures:
Mahajan; Nandre Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2006 , vol. 45, # 7 p. 1756 - 1758
Yield: null

104-94-9 127 Suppliers

37052-78-1 278 Suppliers

Literatures:
Mahajan; Nandre Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2006 , vol. 45, # 7 p. 1756 - 1758
Yield: null

View all

8. Precursor and Product

precursor:

119-81-3

140-89-6

106658-14-4

5472-37-7

102-51-2

140-92-1

63467-57-2

104-94-9

37052-80-5

51-66-1

75-15-0

73590-58-6

product :

73590-85-9

91168-31-9

104658-73-3

142885-91-4

106135-28-8

9. Other Information

9.0 Usage: 2-Mercapto-5-methoxybenzimidazole is used in the preparation of COX-2 inhibitors. It is also employed in the preparation of compounds such as 5-methoxy-2-[[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]sulfonyl]-1H-benzimidazole and 5-methoxy-2-[[(4-methoxy-3,5-dimethylpyridin-2-yl-1-oxide)methyl]sulfonyl]-1H-benzimidazole. Further, it acts as a hetercocyclic building block and serves as an intermediate of drug omeprazole.

9.1 BRN: 3605123

9.2 Description: 2-Mercapto-5-methoxybenzimidazole is used in the preparation of COX-2 inhibitors. It is also employed in the preparation of compounds such as 5-methoxy-2[[(4-methoxy-3, 5-dimethyl-2-pyridinyl) methyl] sulfonyl]-1H-benzimidazole, 5-methoxy-2[[(4-methoxy-3, 5-dimethylpyridin-2-yl-1-oxide) methyl] sulfonyl]-1H-benzimidazole as well as tris[μ-1,2-bis(diphenylphosphino)ethane]-1:2κ2P:P′;1:3κ2P:P′;2:3κ2P:P′-di-μ-bromido-1:2κ4Br:Br-bromido-3κBr-tricopper(I) acetone hemisolvate. Furthermore, it acts as a hetercocyclic building block and serves as an intermediate of drug omeprazole1. Finally, it acts as an intermediate for manufacture of the anti-ulcer drug Omeprazole.

9.3 Chemical Properties: off-white to light yellowish-brown powder

9.4 Uses: Reagent used in the synthesis of COX-2 inhibitors

10. Computational chemical data

Molecular Weight: 180.22692g/mol
Molecular Formula: C₈H₈N₂OS
Compound Is Canonicalized: True
XLogP3-AA: 1.1
Exact Mass: 180.03573406
Monoisotopic Mass: 180.03573406
Complexity: 198
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 65.4
Heavy Atom Count: 12
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: AAADccBzIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQQAAAACAyBkAIzxoLABACEACRCQACCCAAhIgkIiAAGfIiMZiLEsZuUMChu0BtI6CewUAMAAEAAAgAAACAAgAAEAAAAQAAAAAAAAA==

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