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CAS RN: 80029-43-2 | Product Number: H0468

1-Hydroxybenzotriazole Monohydrate


Purity: >97.0%(T)
Synonyms:
  • 1,2,3-Benzotriazol-1-ol Monohydrate
  • HOBt Monohydrate
Product Documents:
25G
$56.00
≥80  35   ≥100 
200G
$210.00
3   2   ≥100 

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Product Number H0468
Purity / Analysis Method >97.0%(T)
Molecular Formula / Molecular Weight C__6H__5N__3O·H__2O = 153.15 
Physical State (20 deg.C) Solid
Storage Temperature Room Temperature (Recommended in a cool and dark place, <15°C)
Condition to Avoid Light Sensitive
CAS RN 80029-43-2
Related CAS RN 123333-53-9&2592-95-2
Reaxys Registry Number 5627231
PubChem Substance ID 125309491
SDBS (AIST Spectral DB) 4489
MDL Number

MFCD00065690

Specifications
Appearance White to Almost white powder to crystal
Purity(Neutralization titration) min. 97.0 %
Solubility in Methanol almost transparency
Water 11.0 to 16.0 %
Properties (reference)
Melting Point 160 °C
Solubility (soluble in) Methanol
GHS
Pictogram Pictogram
Signal Word Warning
Hazard Statements H320 : Causes eye irritation.
H412 : Harmful to aquatic life with long lasting effects.
H228 : Flammable solid.
Precautionary Statements P501 : Dispose of contents/ container to an approved waste disposal plant.
P273 : Avoid release to the environment.
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.
Related Laws:
RTECS# DM1288000
Transport Information:
UN Number (DOT-AIR) UN3474
Class (DOT-AIR) 4.1
Packing Group (TCI-A) I
HS Number 2933.99.9701
Application
TCI Practical Example: Condensation

Used Chemicals

Procedure

1-(2-methoxyphenyl)piperazine (500 mg, 2.60 mmol) was dissolved in DMF (15 mL). To this solution was added N-benzyloxycarbonyl-L-phenylalanine (770 mg, 2.60 mmol) and HOBt·H2O (414 mg, 2.71 mmol). The reaction mixture was cooled to 0 °C, then EDC·HCl (515 mg, 2.71 mmol) was added. Reaction was allowed to warm to room temperature, then stirred for 20 h at room temperature. Complete of the reaction was confirmed by TLC. Reaction was quenched by adding H2O (20 mL). Reaction mixture was extracted by EtOAc (30 mL). Organic phase was washed with H2O (20 mL, twice) and brine (20 mL), dried over Na2SO4, concentrated under reduced pressure to afford the crude product (1.2 g) as pale yellow oil. The crude product was purified by column chromatography on silica gel (hexane : ethyl acetate = 40 : 60) to afford the product 1 as a white powder (1.10 g, 2.32 mmol, 90%).

Experimenter's Comments

The reaction mixture was monitored by TLC (hexane / ethyl acetate = 4 : 6, Rf = 0.40)

Analytical Data(Compound 1)

1H NMR (400 MHz, CDCl3); δ 7.39-7.16 (m, 10H), 6.99 (m, 1H), 6.91-6.84 (m, 2H), 6.78 (m, 1H), 5.73 (d, J = 8,2 Hz, 1H), 5.12-5.01 (m, 2H), 4.91 (dd, J= 7.7, 7.3 Hz, 1H), 3.82 (s, 3H), 3.71-3.63 (m, 2H), 3.51 (m, 1H), 3.31 (m, 1H), 3.07-2.78 (m, 5H), 2.51 (m, 1H).


Application
TCI Practical Example: Condensing Agent

HOBt is widely used in condensing reaction as an activating agent.

Used Chemicals

Procedure

To a solution of N-(tert-butoxycarbonyl)-L-leucine monohydrate (2.49 g, 10.0 mmol), L-phenylalanine methyl ester hydrochloride (2.16 g, 10.0 mmol), N,N-diisopropylethylamine (2.59 g, 20.0 mmol) and HOBt·H2O (1.53 g, 10.0 mmol) in acetonitrile (46 mL) was added DCC (granulated, 2.06 g, 10.0 mmol) in acetonitrile (7 mL) at 0 °C and the mixture was stirred at 0 °C for 1 hour. The suspension was warmed at room temperature for 3 hours. The suspension was filtrated and the solvent was removed under reduced pressure. The residue was diluted with ethyl acetate (75 mL) and washed with 0.33 mol/L citric acid solution (50 mL), saturated aqueous sodium bicarbonate solution (50 mL, twice) and water (50 mL), dried over sodium sulfate and filtered. The solvent was removed under reduced pressure and the residue was purified by column chromatography (1 : 3 ethyl acetate / hexane on SiO2), giving Boc-Leu-Phe-OMe as a white solid (3.42 g, 87%).

Experimenter’s Comments

The reaction mixture was monitored by TLC (ethyl acetate / hexane = 2 : 1, Rf = 0.38).
DCC was weighed promptly not to melt while being weighed.
To avoid a rash by DCC, appropriate protective equipment is used and the work was done in a fume hood.

Analytical Data(Boc-Leu-Phe-OMe)

1H NMR (400 MHz, CDCl3); δ 7.28–7.19 (m, 3H), 7.08 (brd, 2H, J = 7.2 Hz), 6.51 (d, 1H,J = 8.0 Hz), 4.85–4.80 (m, 2H), 4.12–4.07 (m, 1H), 3.68 (s, 3H), 3.15–3.03 (m, 2H), 1.66–1.57 (m, 2H), 1.41 (brs, 10H), 0.89 (t, 6H, J = 6.0 Hz).

13C NMR (101 MHz, CDCl3); δ 172.1, 171.6, 155.4, 135.7, 129.2, 128.5, 127.1, 80.0, 53.1, 52.2, 41.2, 37.9, 28.2, 24.6, 22.8, 21.9.

Lead Reference

Other References


PubMed Literature


Product Documents (Note: Some products will not have analytical charts available.)
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