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2-(5-Mercaptotetrazole-1-yl)ethanol

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Name

2-(5-Mercaptotetrazole-1-yl)ethanol

EINECS 611-405-2
CAS No. 56610-81-2 Density 1.76 g/cm3
PSA 102.63000 LogP -1.04590
Solubility N/A Melting Point 137-139ºC
Formula C3H6N4OS Boiling Point 221.4 °C at 760 mmHg
Molecular Weight 146.173 Flash Point 87.7 °C
Transport Information UN 1648 3/PG 2 Appearance white crystals or crystalline powder
Safety 26-45-36/37/39 Risk Codes 11-20/21/22-36/37/38-23/24/25
Molecular Structure Molecular Structure of 56610-81-2 (2-(5-Mercaptotetrazole-1-yl)ethanol) Hazard Symbols FlammableF, HarmfulXn, IrritantXi, ToxicT
Synonyms

1,2-Dihydro-1-(2-hydroxyethyl)-5H-tetrazole-5-thione;1-(2-Hydroxyethyl)-5-mercapto-1H-tetrazole;1-(2-Hydroxyethyl)-5-mercaptotetrazole;1-(2-Hydroxyethyl)tetrazole-5-thiol;5-Mercapto-1-(2-hydroxyethyl)-1H-tetrazole;5-Mercapto-1-tetrazoleethanol;[1-(2-Hydroxyethyl)-1H-1H-tetrazol-5-yl]thiol;1-Hydroxyethyl-1H-tetrazole-5-thiol;

Article Data 9

2-(5-Mercaptotetrazole-1-yl)ethanol Synthetic route

C6H10Cl2N2O2S2

56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

Conditions
ConditionsYield
With sodium azide In water; isopropyl alcohol at 25 - 50℃; for 3h;95%
56158-48-6

(2-hydroxy-ethyl)-dithiocarbamic acid methyl ester

56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

Conditions
ConditionsYield
With sodium azide In ethanol at 70℃; for 3h; Cyclization;
In 1,4-dioxane; water
3N-hydrochloric acid

3N-hydrochloric acid

1-(2-t-butoxyethyl)-1H-tetrazole-5-thiol

56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

Conditions
ConditionsYield
aluminium trichloride In dichloromethane; ethyl acetate; methoxybenzene
56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

7-methoxy-7-(N-tert-butoxycarbonyl)-3-(chloromethyl)-8-oxo-5-oxo-1-azabicyclo[4.2.0]-2-ene-2-carboxylic acid diphenylmethyl ester

7-methoxy-7-(Ν-tert-butoxycarbonyl)-3-(((1-(2-hydroxyethyl)-1Η-tetrazol-5-yl)mercapto)methyl)-8-oxo-5-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate diphenylmethyl ester

Conditions
ConditionsYield
With sodium hydrogencarbonate In N,N-dimethyl-formamide at 25℃; for 3h; Temperature;95%
56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

957-68-6

7-Aminocephalosporanic acid

55817-46-4

(6R,7R)-7-Amino-3-[1-(2-hydroxy-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions
ConditionsYield
With boron trifluoride In acetonitrile at 30℃; for 1.5h;89%
56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

N-[4-(4-piperidinomethyl-pyridin-2-yloxy)-cis-2-butenyl]-4-chlorobutyramide

N-[4-(4-Piperidinomethyl-pyridin-2-yloxy)-cis-2-butenyl]-4-[1-(2-hydroxyethyl)tetrazol-5-ylthio]butyramide

Conditions
ConditionsYield
63%
67-56-1

methanol

56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

6018-89-9

nickel(II) acetate tetrahydrate

121-44-8

triethylamine

12C3H5N4OS(1-)*8CH3O(1-)*9Ni(2+)*2C8H20N(1+)

Conditions
ConditionsYield
at 120℃; for 72h; Autoclave;55%
56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

C6H10N8O2S2

Conditions
ConditionsYield
With dihydrogen peroxide; sodium iodide In water at 20℃; for 2.5h;50%
56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

6018-89-9

nickel(II) acetate tetrahydrate

C18H36N24Ni3O12S6(6-)*4H2O*6H(1+)

Conditions
ConditionsYield
In methanol; chloroform at 65℃; for 5h;50%
56610-81-2

1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

7787-70-4

copper(I) bromide

4Cu(1+)*3C3H5N4OS(1-)*Br(1-)

Conditions
ConditionsYield
In methanol; ethanol at 120℃; for 72.5h; Sealed tube;40%

2-(5-Mercaptotetrazole-1-yl)ethanol Specification

The 2-(5-Mercaptotetrazole-1-yl)ethanol, with the CAS registry number 56610-81-2, has the systematic name of 1-(2-hydroxyethyl)-1,2-dihydro-5H-tetrazole-5-thione. It is a kind of white crystalline compound, and belongs to the following product category of Tetrazoles. And the molecular formula of the chemical is C3H6N4OS.

The physical properties of 2-(5-Mercaptotetrazole-1-yl)ethanol are as followings: (1)ACD/LogP: -1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.72; (4)ACD/LogD (pH 7.4): -1.72; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.76; (8)ACD/KOC (pH 7.4): 2.76; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.52 Å2; (13)Index of Refraction: 1.789; (14)Molar Refractivity: 35.11 cm3; (15)Molar Volume: 82.9 cm3; (16)Polarizability: 13.92×10-24cm3; (17)Surface Tension: 73.8 dyne/cm; (18)Density: 1.76 g/cm3; (19)Flash Point: 87.7 °C; (20)Enthalpy of Vaporization: 53.24 kJ/mol; (21)Boiling Point: 221.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0222 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is a kind of highly flammble chemical which irritates to eyes, respiratory system and skin. It is also toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: S=C1/N=N\NN1CCO
(2)InChI: InChI=1/C3H6N4OS/c8-2-1-7-3(9)4-5-6-7/h8H,1-2H2,(H,4,6,9)
(3)InChIKey: YKYUEQRWYGVUKB-UHFFFAOYAS

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