HOAt
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기본 정보
- CAS
39968-33-7- 표준 SMILES
On1nnc2cccnc21- InChIKey
FPIRBHDGWMWJEP-UHFFFAOYSA-N- 분자식
- C5H4N4O
- 평균 분자량
- 136.11 g/mol
- 단동위원소 질량
- 136.03851076
이름 및 식별자
- 우선 이름
- HOAt
- IUPAC
- 3-hydroxytriazolo[4,5-b]pyridine
- 영어명
- HOAt
- 분자식
- C5H4N4O
- 분자량
- 136.11
이름 및 동의어
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
이름 더 보기
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
데이터베이스 식별자
- CAS
39968-33-7- PubChem CID
- 181649
- DTXSID
DTXSID0075239- UNII
- TX8XYH09H0
- EC Number
- 433-840-5、609-760-3
- Nikkaji
- J658.842E
물성
구조 계산 물성보충 중
- XLogP
- 0.5
- 극성 표면적
- 63.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 131
물리화학적 성질
- 녹는점
- 213 · 213-216°C
- 끓는 점
- 250.36 °C · 250.36°C (rough estimate)
- 밀도
- 0.973 g/mL · 0.973 g/mL at 20 °C
- 굴절률
- 20 · n20/D 1.441
- 인화점
- 213 · 213-216°C
- 저장 조건
- Store at RT.
- 용해도
- 6.8 mg/mL · >6.8mg/mL in DMSO
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 5.85 · 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
- 3 H-1,2,3-Triazolo[4,5-b]pyridine, · 3H-1,2,3-Triazolo[4,5-b]pyridine, 3-hydroxy- (39968-33-7)
화학적 성질
Clear, colorless liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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.
유해성 정보
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%)
규제 정보
Regulatory InformationStatus: Active Update: 15-12-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/12962
화학 및 산업
응용 분야
개요HOAt (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.
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