HOAt (HCID 181649)

名称と識別子

優先名称: HOAt
IUPAC: 3-hydroxytriazolo[4,5-b]pyridine
現地名: 3H-1,2,3-トリアゾロ[4,5-b]ピリジン-3-オール
英語名: HOAt
分子式: C5H4N4O
分子量: 136.11

名称と別名

1-Hydroxy-7-azabenzotriazole39968-33-7HOAt7-Aza-1-hydroxybenzotriazoleTX8XYH09H0RefChem:433155433-840-5609-760-33H-[1,2,3]triazolo[4,5-b]pyridin-3-ol3-hydroxytriazolo[4,5-b]pyridine3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy-MFCD00210053

名称をさらに表示

3H-1,2,3-トリアゾロ[4,5-b]ピリジン-3-オール1-ヒドロキシ-7-アザベンゾトリアゾール7-アザ-1-ヒドロキシベンゾトリアゾール3H-[1,2,3]トリアゾロ[4,5-B]ピリジン-3-オール3-ヒドロキシ-3H-1,2,3-トリアゾロ[4,5-b]ピリジン1,2,3,7-テトラアザ-1H-インデン-1-オール1-ヒドロキシ-7-アザ-1H-ベンゾトリアゾール7-アザ-1H-ベンゾトリアゾール-1-オール7-アザ-1-ヒドロキシ-1H-ベンゾトリアゾールHO-EPCP1-Hydroxy-7-azabenzo1-Hydroxy-7-azabenotriazoleN-Hydroxy-7-azobenzotriazole1-Hydroxy-7-azabenzotriazole (HOAt)3H-[1,2,3]triazolo[4,5-b]pyridin-3-ol(SALTDATA: FREE)

57115-46-51-hydroxyl-7-azabenzotriazole3H-(1,2,3)triazolo(4,5-b)pyridin-3-olHOAT solution1,2,3-triazolo[5,4-b]pyridin-3-ol[1,2,3]Triazolo[4,5-b]pyridin-3-olHOAt 1-Hydroxy-7-azabenzotriazole3H-1,2,3-triazolo[4,5-b]pyridine-3-ol

データベース識別子

CAS: 39968-33-7
PubChem CID: 181649
DTXSID: DTXSID0075239
UNII: TX8XYH09H0
EC Number: 433-840-5、609-760-3
Nikkaji: J658.842E

物性

構造計算による物性

XLogP: 0.5
極性表面積: 63.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 131

物理化学的性質

融点: 213 · 213-216°C
沸点: 250.36 °C · 250.36°C (rough estimate)
比重(密度): 0.973 g/mL · 0.973 g/mL at 20 °C
屈折率: 20 · n20/D 1.441
闪点: 213 · 213-216°C
貯蔵温度: Store at RT.
溶解性: 6.8 mg/mL · >6.8mg/mL in DMSO
外見: Powder
酸解離定数(Pka): 5.85 · 5.85±0.58(Predicted)
色: White to yellow
Decomposition: 213 · 213-216 ºC
主な用途: ペプチド合成
InChI: InChI=1S/C5H4N4O/c10-9-5-4(7-8-9)2-1-3-6-5/h1-3,10H
InChIKey: FPIRBHDGWMWJEP-UHFFFAOYSA-N
SMILES: C12N(O)N=NC1=CC=CN=2
CAS データベース: 39968 · 39968-33-7(CAS DataBase Reference)
EPAの化学物質情報: 3 H-1,2,3-Triazolo[4,5-b]pyridine, · 3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy- (39968-33-7)

化学的性質

化学的特性Clear, colorless liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H204 (95.8%): Fire or projection hazard [Warning Explosives]；H301 (24.1%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (72.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (24.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (75.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (26.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P230, P234, P236, P240, P250, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P380+P375, P401, P403+P233, P405, P501, and P503 (click each P-code to see the statement)

Aggregated GHS information provided per 166 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12962

Hazard Classes and CategoriesExpl. 1.4 (95.8%)；Acute Tox. 3 (24.1%)；Acute Tox. 4 (72.3%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (24.7%)；Eye Irrit. 2 (75.3%)；STOT SE 3 (26.5%)

法規制情報

Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12962

安全データ

wgk: 1
ridadr: UN 1993 3/PG 3
hs_code: 29332990
risk_code: 61-20/21-36-5-36/37/38-11-41-37/38-22-2-36/37
hazard_code: T,Xi,F,Xn,E
safety_code: 53-45-37/39-26-16-39-35-36-36/37-28-15
hazard_class: IRRITANT
packing_group: Ⅱ
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Flam. Liq. 3Repr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

用途有機合成原料。

説明HOAt (also known as 1-Hydroxy-7-azabenzotriazole) is a benzotriazole compound commonly used as a coupling reagent for amino acids and peptides. HOAt is also used as a solid-phase synthesis reagent for chiral peptide nucleic acids.