5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

Product Name: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
CAS No.: 956317-36-5
Chemical Name: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid
Synonyms: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid;5-methyl-2-(triazol-2-yl)benzoic acid;EOS-61935;Suvorexant internate 1;Suvorexant Impurity 19;Suvorexant Intermediate II;Piperidine,1-(3-butyn-7-yl)-;5-Methyl-2-(1,2,3-triazol-2-yl)benzoic acid;5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoicaci;2-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACID
CBNumber: CB22598921
Molecular Formula: C10H9N3O2
Formula Weight: 203.2
MOL File: 956317-36-5.mol

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5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid Property

Melting point:: 174-176℃
Boiling point:: 413℃
Density: 1.35
vapor pressure: 0-0.001Pa at 20-70℃
Flash point:: 204℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Solid:particulate/powder
pka: 3.00±0.36(Predicted)
color: White to Light yellow
InChI: InChI=1S/C10H9N3O2/c1-7-2-3-9(8(6-7)10(14)15)13-11-4-5-12-13/h2-6H,1H3,(H,14,15)
InChIKey: SRBAGFIYKNQXDV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C)=CC=C1N1N=CC=N1
LogP: 0.3
Surface tension: 56.7mN/m at 1.552g/L and 21.7℃

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Safety

HS Code: 2933.99.8290

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

TCI Chemical

Product number: M2935
Product name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid
Purity: >98.0%(HPLC)(T)
Packaging: 1g
Price: $73
Updated: 2025/07/31

TCI Chemical

Product number: M2935
Product name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid
Purity: >98.0%(HPLC)(T)
Packaging: 5g
Price: $288
Updated: 2025/07/31

TRC

Product number: M331423
Product name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid
Packaging: 50mg
Price: $60
Updated: 2021/12/16

AK Scientific

Product number: 6492AC
Product name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid
Packaging: 1g
Price: $71
Updated: 2021/12/16

ChemScene

Product number: CS-M1398
Product name: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic Acid
Purity: 99.99%
Packaging: 25g
Price: $156
Updated: 2021/12/16

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5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid Chemical Properties,Usage,Production

Uses

5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid is mainly used as an intermediate in organic synthesis and medicinal chemistry. It is used in the synthesis of Suvorexant, an orexin antagonist drug used in the treatment of insomnia.

Synthesis

52548-14-8

288-36-8

956317-36-5

Step 1) Synthesis of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid: under nitrogen protection, N,N-dimethylformamide (30 mL), 1,2,3-triazole (3.45 g, 50 mmol), 2-iodo-5-methylbenzoic acid (5.24 g, 20 mmol), caesium carbonate (11.72 g, 36 mmol), trans-N,N'-dimethyl-1,2-cyclohexanediamine (0.51 g, 3.6 mmol) and cuprous iodide (0.38 g, 2 mmol). The reaction mixture was heated to 100 °C for 4 hours. After completion of the reaction, the mixture was cooled to room temperature, diluted with water (60 mL) and extracted with ethyl acetate (200 mL x 2). The aqueous layer was acidified to pH 1 to 2 with concentrated hydrochloric acid and extracted again with ethyl acetate (200 mL x 2). The organic layers were combined, dried with anhydrous sodium sulfate and filtered. The filtrate was concentrated under vacuum and the residue was purified by silica gel column chromatography (dichloromethane/methanol, v/v=50/1) to give the title compound as a yellow solid (2.76 g, 68%). Mass spectrum (ESI, negative ion) m/z: 202.1 [M-H]-; 1H NMR (CD3OD, 600 MHz) δ (ppm): 7.88 (s, 2H), 7.66 (d, 1H), 7.59 (d, J=8.2 Hz, 1H), 7.50-7.48 (dd, J=8.1 Hz, 1.1 Hz, 1H), 2.45 ( s, 3H); 13C NMR (CD3OD, 151MHz) δ (ppm): 169.8, 140.7, 137.5, 136.7, 133.5, 131.5, 129.3, 126.0, 21.0.

References

[1] Patent: CN106243052, 2016, A. Location in patent: Paragraph 0238; 0239; 0240; 0241; 0242
[2] Patent: WO2017/88759, 2017, A1. Location in patent: Paragraph 00182
[3] Patent: CN107759620, 2018, A. Location in patent: Paragraph 0183-0187
[4] Patent: WO2010/48014, 2010, A1. Location in patent: Page/Page column 33-34
[5] Patent: WO2010/48017, 2010, A1. Location in patent: Page/Page column 38

5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid Preparation Products And Raw materials

Raw materials

Preparation Products

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5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid Suppliers

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View Lastest Price from 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid manufacturers

Jinan Ruitong Biotech Co., Ltd.

Product: 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid 956317-36-5
Price: US $0.00-0.00/kg
Min. Order: 1kg
Purity: 99%
Supply Ability: 1
Release date: 2025-08-25

Shanghai Joiny Pharmaceutical Co.,LTD

Product: 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid 956317-36-5
Price: US $0.00/kg
Min. Order: 1kg
Purity: 99%
Supply Ability: 500kg
Release date: 2022-12-07

Jiangsu Guotai Guomian Trading Co. Ltd.

Product: 2-(2H-1,2,3-triazol-2-yl)-5-methylbenzoic acid 956317-36-5
Price: US $0.00-0.00/kg
Min. Order: 1kg
Purity: In house standard
Supply Ability: 1 ton
Release date: 2023-02-06

956317-36-5, 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acidRelated Search:

2-(2H-1,2,3-TRIAZOL-2-YL)-5-METHYLBENZOIC ACID

5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

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EOS-61935

Suvorexant INT, 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid

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Suvorexant Impurity 19

956317-36-5