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

Name
2-(5-Mercaptotetrazole-1-yl)ethanol
EINECS 611-405-2
CAS No. 56610-81-2
Article Data9
CAS DataBase
Density 1.76 g/cm³
Solubility
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
Hazard Symbols F, Xn, Xi, T
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;
PSA 102.63000
LogP -1.04590

Synthetic route

: C6H10Cl2N2O2S2

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
	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

Conditions	Yield
at 120℃; for 72h; Autoclave;	55%

...Expand

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: C6H10N8O2S2

Conditions

Conditions	Yield
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

Conditions	Yield
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

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

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 5,6-dihydrothiazolo[3.2-d]tetrazole

Conditions

Conditions	Yield
With azodicarboxylic acid bis(2-methoxyethyl) ester; triphenylphosphine In tetrahydrofuran at 20℃; Mitsunobu reaction;	32%

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 142-71-2
copper diacetate

: Cu(1+)*C3H5N4OS(1-)

Conditions

Conditions	Yield
In methanol; ethanol at 120℃; for 72.5h; Sealed tube;	22%

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: copper(II) choride dihydrate

: 2Cu(1+)*C3H5N4OS(1-)*Cl(1-)

Conditions

Conditions	Yield
In methanol; ethanol at 120℃; for 72.5h; Sealed tube;	18%

: 7681-65-4
copper(l) iodide

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 4Cu(1+)*3C3H5N4OS(1-)*I(1-)

Conditions

Conditions	Yield
In ethanol; water at 120℃; for 72.5h; Sealed tube;	12%

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 58233-18-4
(6R)-3-acetoxymethyl-7t-[2-(2-amino-thiazol-4-yl)-acetylamino]-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

: 119672-56-9
(6R)-7t-[2-(2-amino-thiazol-4-yl)-acetylamino]-3-[1-(2-hydroxy-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-(6rH)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Conditions

Conditions	Yield
With sodium hydrogencarbonate

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 135271-52-2
p-Methoxybenzyl (1S,5R,6S)-2-Hydroxymethyl-1-methyl-6-<(R)-1-trinthylsilyloxyethyl>carbapen-2-em-3-carboxylate

: (4S,5R,6S)-3-[1-(2-Hydroxy-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-4-methyl-7-oxo-6-((R)-1-triethylsilanyloxy-ethyl)-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid 4-methoxy-benzyl ester

Conditions

Conditions	Yield
With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran Ambient temperature;

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 102990-88-5, 103065-48-1
pivaloyloxymethyl (3S*,4R*)-α-<4-(2,3-epoxypropyl)-3-(4-methyl-2-oxo-1,3-dioxolan-4-yl)-2-azetidinone-1-yl>-α-triphenylphosphoranilideneacetate

: 2,2-Dimethyl-propionic acid 2-[(2R,3S)-2-{2-hydroxy-3-[1-(2-hydroxy-ethyl)-1H-tetrazol-5-ylsulfanyl]-propyl}-3-((S)-4-methyl-2-oxo-[1,3]dioxolan-4-yl)-4-oxo-azetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)-acetoxymethyl ester

Conditions

Conditions	Yield
With n-butyllithium In tetrahydrofuran; hexane Ambient temperature;

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 157731-85-6
(6S,7S)-3-Bromomethyl-7-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-8-oxo-4-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

: 136278-83-6
(6S,7S)-7-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-3-[1-(2-hydroxy-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-8-oxo-4-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid benzhydryl ester

Conditions

Conditions	Yield
With sodium hydrogencarbonate In acetone for 2h; Ambient temperature;

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 288399-99-5
(2S,4S)-4-Acetylsulfanyl-2-iodomethyl-pyrrolidine-1-carboxylic acid allyl ester

: 288400-18-0
(2S,4S)-4-Acetylsulfanyl-2-[1-(2-hydroxy-ethyl)-1H-tetrazol-5-ylsulfanylmethyl]-pyrrolidine-1-carboxylic acid allyl ester

Conditions

Conditions	Yield
With potassium carbonate In acetone at 60℃; for 3h; Alkylation;

: 56610-81-2
1-(2-hydroxyethyl)-5-mercapto-1H-tetrazole

: 2-benzhydryloxycarbonyl-7-tert-butoxycarbonylamino-3-(2-dimethylamino-vinyl)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene

: 2-benzhydryloxycarbonyl-7-[2-methoxyimino-2-(2-tritylamino-thiazol-4-yl)-acetamido]-8-oxo-3-(2-tosyloxy-vinyl)-5-thia-1-aza-bicyclo[4.2.0]-oct-2-ene

: 7087-68-5
N-ethyl-N,N-diisopropylamine

: 2-Benzhydryloxycarbonyl-3-{2-[1-(2-hydroxyethyl)tetrazol-5-yl]-thiovinyl}-7-[2-methoxyimino-2-(2-tritylamino-thiazol-4-yl)-acetamido]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene

Conditions

Conditions	Yield
In N-methyl-acetamide; dichloromethane; cyclohexane; ethyl acetate

...Expand

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

Product Name

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

Synthetic route

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

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