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CAS RN: 21871-47-6 | Product Number: B3020

5-(Benzylthio)-1H-tetrazole


Purity: >98.0%(T)(HPLC)
Synonyms:
Documents:
25G
$188.00
8   12   ≥100 

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Product Number B3020
Purity / Analysis Method >98.0%(T)(HPLC)
Molecular Formula / Molecular Weight C__8H__8N__4S = 192.24 
Physical State (20 deg.C) Solid
Storage Temperature Room Temperature (Recommended in a cool and dark place, <15°C)
CAS RN 21871-47-6
Reaxys Registry Number 160040
PubChem Substance ID 87559412
SDBS (AIST Spectral DB) 51904
MDL Number

MFCD00068731

Specifications
Appearance White to Almost white powder to crystal
Purity(HPLC) min. 98.0 area%
Purity(Neutralization titration) min. 98.0 %
Properties (reference)
Melting Point 133 °C
Solubility in water Insoluble
Solubility (soluble in) Methanol
GHS
Pictogram Pictogram Pictogram
Signal Word Warning
Hazard Statements H315 : Causes skin irritation.
H319 : Causes serious eye irritation.
H228 : Flammable solid.
Precautionary Statements P240 : Ground/bond container and receiving equipment.
P210 : Keep away from heat/sparks/open flames/hot surfaces. No smoking.
P241 : Use explosion-proof electrical/ ventilating/ lighting/ equipment.
P264 : Wash skin thoroughly after handling.
P280 : Wear protective gloves/ eye protection/ face protection.
P370 + P378 : In case of fire: Use dry sand, dry chemical or alcohol-resistant foam to extinguish.
P337 + P313 : If eye irritation persists: Get medical advice/ attention.
P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.
P332 + P313 : If skin irritation occurs: Get medical advice/ attention.
P362 : Take off contaminated clothing and wash before reuse.
Related Laws:
Transport Information:
UN Number (DOT-AIR) UN1325
Class (DOT-AIR) 4.1
Packing Group (TCI-A) III
HS Number 2933.99.7900
Application
TCI Practical Example: Construction of the Phosphoramidite Using 5-(Benzylthio)-1H-tetrazole (= BTT)

TCI Practical Example: Construction of the Phosphoramidite Using 5-(Benzylthio)-1H-tetrazole (= BTT)

Used Chemicals

Procedure

To an acetonitrile (1 mL) solution of 2-cyanoethyl N,N,N',N'-tetraisopropylphosphordiamidite (0.21 g, 0.69 mmol) and BTT (0.11 g, 0.58 mmol) were added a DMF solution of 1 (0.20 g, 0.58 mmol) under nitrogen atmosphere. The reaction mixture was stirred overnight at room temperature, then diluted with TBME and washed with H2O, DMF:H2O (1:1) solution, H2O and brine. The organic layer was concentrated under reduced pressure. The resulting crude product was purified by column chromatography (hexane:ethyl acetate:triethylamine = 1:2:0.03 on silica gel) to give 2 as a white powder (0.19 g, 60% yield).

Experimenter’s Comments

The reaction mixtures were monitored by LCMS.

Analytical Data

Compound 2

1H NMR (400 MHz, DMSO-d6); δ 11.36 (brs, 1H), 8.05-7.96 (m, 2H), 7.73-7.64 (m, 1H), 7.59-7.51 (m, 2H), 7.45-7.37 (m, 1H), 6.25-6.17 (m, 1H), 4.72-4.62 (m, 1H), 4.62-4.52 (m, 1H), 4.51-4.38 (m, 1H), 4.32-4.15 (m, 1H), 3.84-3.66 (m, 2H), 3.66-3.51 (m, 2H), 2.84-2.73 (m, 2H), 2.47-2.22 (m, 2H), 1.67-1.53 (m, 3H), 1.27-1.03 (m, 12H).

13C NMR (101 MHz, DMSO-d6); δ 65.5, 163.6, 150.4, 135.8, 133.7, 129.3 (3C), 128.9 (2C), 119.0, 109.9, 84.1, 82.8, 72.8, 64.9, 58.3 (2C), 42.7, 37.7, 24.3 (4C), 19.8, 11.9.

31P NMR (162 MHz, DMSO-d6); δ 147.89.

Lead Reference


PubMed Literature


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