CAS 128625-52-5 PyBOP (HCID 2724699)

기본 정보

CAS: 128625-52-5
표준 SMILES: F[P-](F)(F)(F)(F)F.c1ccc2c(c1)nnn2O[P+](N1CCCC1)(N1CCCC1)N1CCCC1
InChIKey: VIAFLMPQBHAMLI-UHFFFAOYSA-N
분자식: C18H28F6N6OP2
평균 분자량: 520.4 g/mol
단동위원소 질량: 520.17040251

이름 및 식별자

우선 이름: PyBOP
IUPAC: benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
영어명: PyBOP
분자식: C18H28F6N6OP2
분자량: 520.39

이름 및 동의어

PyBOP128625-52-5DTXSID40369209RefChem:177361DTXCID50320245(Benzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate((1H-Benzo[d][1,2,3]triazol-1-yl)oxy)tri(pyrrolidin-1-yl)phosphonium hexafluorophosphate(V)MFCD00077411Benzotriazole-1-yl-oxytripyrrolidinophosphonium hexafluorophosphatebopp1H-Benzotriazol-1-yloxytripyrrolidinophosphonium HexafluorophosphateBenzotriazol-1-yl-oxytripyrrolidinophosphonium hexafluorophosphate

이름 더 보기

N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphateBOP REAGENTBYPOPBENZOTRIAZOLE-1-YL-OXY-TRIS-PYRROLIDINO-PHOSPHONIUM HEXAFLUOROPHOSPHATEBENZOTRIAZOL-1-YLOXYTRIS(PYRROLIDINO)PHOSPHONIUM HEXAFLUOROPHOSPHATE

benzotriazol-1-yl-oxytripyrrolidinphosphonium hexafluorophosphate1-Benzotriazolyloxytripyrrolidinylphosphonium hexafluorophosphateBenzotriazol-1-yloxytripyrrolidinophosphonium hexafluorophosphate(Benzotriazol-1-yloxy)tripyrrolidinophosphonium (hexafluorophosphate)benzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium;hexafluorophosphate132701-58-7Benzotriazole-1-yl-Y6KQR4GY6T

데이터베이스 식별자

CAS: 128625-52-5
PubChem CID: 2724699
DTXSID: DTXSID40369209
UNII: Y6KQR4GY6T
EC Number: 603-290-2

물성

구조 계산 물성

극성 표면적: 49.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 13
회전 가능 결합 수: 5
무거운 원자 수: 33
형식 전하: 0
복잡도: 500

물리화학적 성질

녹는점: 154 · 154-156 °C (dec.)(lit.)
밀도: 1.438 at · 1.438 at 20℃
증기압: 0 · 0-0Pa at 20-50℃
저장 조건: 2 · 2-8°C
용해도: 25 mg/mL, · 메탄올: 25mg/mL, 투명
물리적 상태: 미세 결정성 분말
색상: 흰색에서 황백색까지
BRN: 3584612 · 3584612
주요 응용: 펩타이드 합성
InChI: InChI=1S/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1
InChIKey: BYCLGHOAELJLOF-UHFFFAOYSA-M
SMILES: [P+](ON1N=NC2C=CC=CC1=2)(N1CCCC1)(N1CCCC1)N1CCCC1.[P-](F)(F)(F)(F)(F)F
LogP: -0.3 at · -0.3 at 26℃ and pH3.5-3.7

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (14.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (87.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (12.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (87.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H410 (12.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 74 reports by companies from 13 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: 24-05-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/30080；Status: Active Update: 07-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/27481

Hazard Classes and CategoriesAcute Tox. 4 (14.9%)；Skin Irrit. 2 (87.8%)；Skin Sens. 1 (12.2%)；Eye Irrit. 2 (87.8%)；STOT SE 3 (86.5%)；Aquatic Chronic 1 (12.2%)

규제 정보

화학 및 산업

응용 분야 · 2건

용도One of the most convenient coupling reagents for peptide synthesis without carcinogenic by-products. It replaces BOP reagent. This is especially suitable for solid-phase peptide synthesis, avoids racemization.

일반 설명(Benzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate (PyBOP) is an activator of carboxyl group commonly used in peptide synthesis. It also participates in the carboxylic acid esterification. It shows characteristics similar to benzotriazol-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate (BOP) and can be utilized as an alternative to BOP in peptide bond formation.