Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
HOAt
1-Hydroxy-7-azabenzotriazole · HO-EPCP · [1,2,3]Triazolo[4,5-b]pyridin-3-ol · 3-hydroxytriazolo[4,5-b]pyridine · 1-Hydroxy-7-azabenzo · 1-Hydroxy-7-azabenotriazole · N-Hydroxy-7-azobenzotriazole · 1-Hydroxy-7-azabenzotriazole (HOAt)
식별자 및 물리적 특성
| CAS No. | 39968-33-7 |
|---|---|
| 분자식 | C5H4N4O |
| 평균 분자량 | 136.11 g/mol |
| 단동위원소 질량 | 136.03851076 g/mol |
| SMILES | On1nnc2cccnc21 |
| InChIKey | FPIRBHDGWMWJEP-UHFFFAOYSA-N |
| PubChem CID | 181649 |
| EC No. | 433-840-5 |
| DTXSID | DTXSID0075239 |
화학 및 물리적 성질
| XLogP | 0.5 |
|---|---|
| 극성 표면적 | 63.8 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 131 |
| 녹는점 | 213-216°C |
| 끓는 점 | 250.36°C (rough estimate) |
| 밀도 | 0.973 g/mL at 20 °C |
| 굴절률 | n20/D 1.441 |
| 인화점 | 213-216°C |
| 저장 조건 | Store at RT. |
| 용해도 | >6.8mg/mL in DMSO |
| 물리적 상태 | 가루 |
| pKa(산도 계수) | 5.85±0.58(Predicted) |
| 색상 | White to yellow |
| 주요 응용 | 펩타이드 합성 |
| 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 |
| EPA | 3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy- (39968-33-7) |
화학적 성질
Clear, colorless liquid
안전 및 규제
| GHS 분류 | DangerH204 (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 exposureRespiratory 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. |
|---|---|
| 규제 정보 | Status: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12962 |
| Hazard Classes and Categories | Expl. 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%) |
| 수질 위해 등급(WGK) | 1 |
| 운송 번호(UN) | UN 1993 3/PG 3 |
| 관세 코드 | 29332990 |
| 위험 문구(R) | 61-20/21-36-5-36/37/38-11-41-37/38-22-2-36/37 |
| 위험 표시 | T,Xi,F,Xn,E |
| 안전 문구(S) | 53-45-37/39-26-16-39-35-36-36/37-28-15 |
| 포장분류 | Ⅱ |
| 위험 등급 | IRRITANTAcute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Flam. Liq. 3Repr. 1B |
| 저장 분류 | 3 - Flammable liquids |
용도
개요
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.