5-Mercapto-1-methyltetrazole

Base Information

• Chemical Name: 5-Mercapto-1-methyltetrazole
• CAS No.: 13183-79-4
• Deprecated CAS: 69713-31-1
• Molecular Formula: C2H4N4S
• Molecular Weight: 116.147
• Hs Code.: 2933.90
• European Community (EC) Number: 236-132-2
• NSC Number: 520787
• UNII: ZRB9LL6WTB
• DSSTox Substance ID: DTXSID9051662
• Nikkaji Number: J33.285B
• ChEMBL ID: CHEMBL3561269
• Mol file: 13183-79-4.mol

Synonyms:1-methyl-5-mercaptotetrazole;1-methyl-5-thio-tetrazole;1-methyltetrazole-5-thiol;1-N-methyl-5-thiotetrazole;1-N-methyl-5-thiotetrazole sodium;5-mercapto-N-methyltetrazole;N-methyl-thio-tetrazole;N-methyltetrazolethiol;N-methylthiotetrazole

Chemical Property of 5-Mercapto-1-methyltetrazole

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 22.5mmHg at 25°C
• Melting Point: 125-128 °C(lit.)
• Refractive Index: 1.807
• Boiling Point: 111.6 °C at 760 mmHg
• PKA: 0.70±0.20(Predicted)
• Flash Point: 21.3 °C
• PSA: 82.40000
• Density: 1.69 g/cm³
• LogP: -0.50120
• Storage Temp.: Refrigerator
• Sensitive.: Air Sensitive
• Solubility.: Chloroform (Slightly), Methanol (Slightly), Water (Slightly)
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 116.01566732
• Heavy Atom Count: 7
• Complexity: 119

Purity/Quality:

99% ^*data from raw suppliers

N-Methyl-5-tetrazolethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1C(=S)N=NN1
• Uses: N-Methyl-5-tetrazolethiol (Cefoperazone EP Impurity C) is an impurity of Cefoperazone. 5-Mercapto-1-methyltetrazole may be employed as heterocyclic ligand to study the geometry and stereochemical activity of the lone pair at the lead atom in hemi- and holo-directed lead(II) complexes. It may be used in the chemical modification of submicron particles of mesoporous MSU-2 silica and SBA-15 mesoporous silica. An impurity of Cefoperazone.

Technology Process of 5-Mercapto-1-methyltetrazole

There total 18 articles about 5-Mercapto-1-methyltetrazole 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: 97.0%

methyl thioisocyanate (556-61-6) → 1-methyl-5-mercaptotetrazole (13183-79-4)

Guidance literature:

With sodium azide; In ethanol; water; at 30 - 70 ℃; for 2h; Temperature; Microwave irradiation;

Reference yield: 93.6%

sodium N-methyldithiocarbamate (137-42-8) → 1-methyl-5-mercaptotetrazole (13183-79-4)

Guidance literature:

With sodium azide; sodium hydroxide; In water; at 95 ℃; for 14h; Temperature;

Reference yield: 93.1%

C4H6Cl2N2S2 → 1-methyl-5-mercaptotetrazole (13183-79-4)

Guidance literature:

With sodium azide; In ethanol; water; at 20 - 50 ℃; for 2.5h;

upstream raw materials:

S-methyl N-methyl dithiocarbamate

methyl thioisocyanate

bis (1-methyl-(1H)-tetrazol-5-yl)-disulfide

ethanol

Downstream raw materials:

1-methyl-1,2,3,4-tetrazole

bis (1-methyl-(1H)-tetrazol-5-yl)-disulfide

(6R)-3-methyl-4-((Z)-1-methyl-1H-tetrazol-5-ylsulfanylmethylene)-8-oxo-7t-(2-phenoxy-acetylamino)-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 2,2,2-trichloro-ethyl ester

(6R)-3-(1-methyl-1H-tetrazol-5-ylsulfanylmethyl)-8-oxo-7t-(2-phenoxy-acetylamino)-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid 4-nitro-benzyl ester

Refernces

• 1、 -. "Antibiotic-improved cefmenoxime hydrochloride synthesis process". Paragraph 0039-0041. . Retrieved 2021/02/06.
• 2、 -. "Preparation process of 5-mercapto-1-methyltetrazole". Paragraph 0032-0041. . Retrieved 2020/06/09.