2H-Tetrazole-2-acetic acid, 5-(3,4-dimethoxyphenyl)-, 2-(((4-chlorophenyl)amino)thioxomethyl)hydrazide

Base Information

• Chemical Name: 2H-Tetrazole-2-acetic acid, 5-(3,4-dimethoxyphenyl)-, 2-(((4-chlorophenyl)amino)thioxomethyl)hydrazide
• CAS No.: 94771-99-0
• Molecular Formula: C₁₈H₁₈ClN₇O₃S
• Molecular Weight: 447.905
• DSSTox Substance ID: DTXSID30241606
• Wikidata: Q83125141
• Mol file: 94771-99-0.mol

Synonyms:BRN 4606188;94771-99-0;2H-Tetrazole-2-acetic acid, 5-(3,4-dimethoxyphenyl)-, 2-(((4-chlorophenyl)amino)thioxomethyl)hydrazide;4-(4-Chlorophenyl)-1-(5-(3,4-dimethoxyphenyl)tetrazol-2-yl-acetyl)thiosemicarbazide;C18H18ClN7O3S;DTXSID30241606;C18-H18-Cl-N7-O3-S;LS-149051;2H-Tetrazole-2-acetic acid,5-(3,4-dimethoxyphenyl)-,2-(((4-chlorophe nyl)amino)thioxomethyl)hydrazide

Chemical Property of 2H-Tetrazole-2-acetic acid, 5-(3,4-dimethoxyphenyl)-, 2-(((4-chlorophenyl)amino)thioxomethyl)hydrazide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 157.84000
• Density: 1.48g/cm³
• LogP: 3.35310
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 447.0880363
• Heavy Atom Count: 30
• Complexity: 582

Purity/Quality:

99% ^*data from raw suppliers

2H-TETRAZOLE-2-ACETIC ACID, 5-(3,4-DIMETHOXYPHENYL)-, 2-(((4-CHLOROPHE NYL)AMINO)THIOXOMETHYL)HYDRAZIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)NNC(=S)NC3=CC=C(C=C3)Cl)OC

Technology Process of 2H-Tetrazole-2-acetic acid, 5-(3,4-dimethoxyphenyl)-, 2-(((4-chlorophenyl)amino)thioxomethyl)hydrazide

There total 4 articles about 2H-Tetrazole-2-acetic acid, 5-(3,4-dimethoxyphenyl)-, 2-(((4-chlorophenyl)amino)thioxomethyl)hydrazide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 70.0%

5-(3,4-Dimethoxyphenyl)tetrazole-2-acetic acid hydrazide (94771-93-4) + 4-Chlorophenyl isothiocyanate (2131-55-7) → C18H18ClN7O3S (94771-99-0)

Guidance literature:

In ethanol; Heating;

Reference yield:

veratronitrile (2024-83-1) → C18H18ClN7O3S (94771-99-0)

Guidance literature:

Multi-step reaction with 4 steps

1: 70 percent / NaN₃, NH₄Cl / dimethylformamide / 127 °C

2: 70 percent / NaOEt / ethanol / 16 h / Heating

3: 65 percent / 99percent H₂H₄*H₂O / ethanol / 8 h / Heating

4: 70 percent / ethanol / Heating

With sodium azide; sodium ethanolate; ammonium chloride; hydrazine hydrate; In ethanol; N,N-dimethyl-formamide;

Reference yield:

5-(3,4-Dimethoxyphenyl)tetrazole (10493-27-3) → C18H18ClN7O3S (94771-99-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 70 percent / NaOEt / ethanol / 16 h / Heating

2: 65 percent / 99percent H₂H₄*H₂O / ethanol / 8 h / Heating

3: 70 percent / ethanol / Heating

With sodium ethanolate; hydrazine hydrate; In ethanol;

upstream raw materials:

5-(3,4-Dimethoxyphenyl)tetrazole-2-acetic acid hydrazide

4-Chlorophenyl isothiocyanate

veratronitrile

5-(3,4-Dimethoxyphenyl)tetrazole

Refernces