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| CAS No.: | 13183-79-4 |
|---|---|
| Name: | 5-Mercapto-1-methyltetrazole |
| Article Data: | 25 |
| Molecular Structure: | |
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|
|
| Formula: | C2H4N4S |
| Molecular Weight: | 116.147 |
| Synonyms: | 1,2,3,4-Tetrazole-5-thiol,1-methyl- (4CI);1H-Tetrazole-5-thiol, 1-methyl- (7CI,8CI);1,2-Dihydro-1-methyl-5H-tetrazole-5-thione;1-Methyl-1,2,3,4-tetrazoline-5-thione;1-Methyl-5-mercapto-1,2,3,4-tetrazole;1-Methyl-5-mercapto-1H-tetrazole;1-Methyl-5-tetrazolethione;1-Methyl-5-thiotetrazole;5-Mercapto-1-methyl-1,2,3,4-tetrazole;[1-Methyl-1H-1H-tetrazol-5-yl]thiol;5H-Tetrazole-5-thione,1,2-dihydro-1-methyl-; |
| EINECS: | 236-132-2 |
| Density: | 1.69 g/cm3 |
| Melting Point: | 125-128 °C(lit.) |
| Boiling Point: | 111.6 °C at 760 mmHg |
| Flash Point: | 21.3 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 82.40000 |
| LogP: | -0.50120 |
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- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| With sodium azide In ethanol; water at 30 - 70℃; for 2h; Temperature; Microwave irradiation; | 97% |
| With sodium azide In ethanol at 70℃; for 3h; Cyclization; | |
| With sodium azide for 6h; Reflux; |
- 137-42-8
sodium N-methyldithiocarbamate
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| With sodium azide; sodium hydroxide In water at 95℃; for 14h; Temperature; | 93.6% |
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| With sodium azide In ethanol; water at 20 - 50℃; for 2.5h; | 93.1% |
- 62671-38-9
bis (1-methyl-(1H)-tetrazol-5-yl)-disulfide
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| With hydrazine In dichloromethane for 0.25h; Ambient temperature; further reagents; | 93% |
- 6610-29-3
4-methylthiosemicarbazide
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| Stage #1: 4-methylthiosemicarbazide With triethylamine In N,N-dimethyl-formamide; acetonitrile at 5℃; for 0.5h; Cooling with ice; Stage #2: With n-Butyl nitrite In N,N-dimethyl-formamide; acetonitrile at 60 - 65℃; for 1h; | 63% |
- 62671-38-9
bis (1-methyl-(1H)-tetrazol-5-yl)-disulfide
- 13183-79-4
1-methyl-5-mercaptotetrazole
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| With iron(III) chloride In acetonitrile at 80℃; for 0.5h; | 100% |
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| With iron(III) chloride In acetonitrile at 80℃; for 0.5h; | 100% |
- 584-08-7
potassium carbonate
- 13183-79-4
1-methyl-5-mercaptotetrazole
| Conditions | Yield |
|---|---|
| In water at 20 - 80℃; for 3h; | 100% |
| Conditions | Yield |
|---|---|
| In 1,4-dioxane at 110℃; for 0.25h; | 99% |
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Consensus Reports
Specification
1. Introduction of 5-Mercapto-1-methyltetrazole
5-Mercapto-1-methyltetrazole is one kind of white crystalline powder. 1-Methyl-1h-tetrazole-5-thiol has the IUPAC name of 1-methyl-2H-tetrazole-5-thione. For being sensitive to air, its product categories are including Tetrazoles; Phenoles and thiophenoles; Cephalosporins; Building Blocks; Heterocyclic Building Blocks. Solubility of 5-mercapto-1-methyltetrazole in pure solvents from (283 to 329) Kwere accurately correlated by a modified Apelblat equation.
It is a air sensitive product. It belongs to Tetrazoles;Phenoles and thiophenoles;Cephalosporins;Building Blocks;Heterocyclic Building Blocks;Heterocycles;Sulfur & Selenium Compounds;chemical additive;pharmaceutical intermediates. It should be stored at Room temperature and closed, a cool air drying.
2. Properties of 5-Mercapto-1-methyltetrazole
Physical properties about 5-Mercapto-1-methyltetrazole are:
(1)ACD/LogP: -1.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.09; (4)ACD/LogD (pH 7.4): -1.09; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.05; (8)ACD/KOC (pH 7.4): 6.05; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 63.29; (13)Index of Refraction: 1.807; (14)Molar Refractivity: 29.46 cm3; (15)Molar Volume: 68.4 cm3; (16)Polarizability: 11.68 ×10-24 cm3; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.69 g/cm3; (19)Flash Point: 21.3 °C; (20)Enthalpy of Vaporization: 35.02 kJ/mol; (21)Boiling Point: 111.6 °C at 760 mmHg; (22)Vapour Pressure: 22.5 mmHg at 25°C; (23)Exact Mass: 116.015667; (24)MonoIsotopic Mass: 116.015667; (25)Topological Polar Surface Area: 72.1; (26)Heavy Atom Count: 7; (27)Complexity: 119.
4. Structure Descriptors of 5-Mercapto-1-methyltetrazole
(1)Canonical SMILES: CN1C(=S)N=NN1
(2)InChI: InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
(3)InChIKey: XOHZHMUQBFJTNH-UHFFFAOYSA-N
5. Safety Information of 5-Mercapto-1-methyltetrazole
When you are dealing with this chemical, you should be careful. For being a kind of harmful chemical, it may cause damage to health, and it is also irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
Hazard Symbols: .png){kind=small}
Xi
Risk Codes: 36/37/38
36/37/38: Irritating to eyes, respiratory system and skin.
Safety Description: 26-37/39
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
37/39: Wear suitable gloves and eye/face protection.
6. Uses of 5-Mercapto-1-methyltetrazole
As to its usage, it is widely applied in pharmaceutics. It could be used as the intermediate of Cephems antibiotic, such as Cefamandole, cefoperazone, cefamandole, cefmetazole sodium, cefotetan and cefotetan. It is an impurity of cefoperazone. It is pharmaceutical intermediates. It can be used as intermediate for cefoperazone cefmenoxime etc.