3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one

HCID 4293995

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 165534-43-0
표준 SMILES: CCOP(=O)(OCC)On1nnc2ccccc2c1=O
InChIKey: AJDPNPAGZMZOMN-UHFFFAOYSA-N
분자식: C11H14N3O5P
평균 분자량: 299.22 g/mol
단동위원소 질량: 299.06710718

개요

a coupling reagent for mediating amide bond formation with little or no racemization; structure in first source

이름 및 식별자

우선 이름: 3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one
IUPAC: diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate
영어명: DEPBT
분자식: C11H14N3O5P
분자량: 299.22

이름 및 동의어

3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-oneDEPBT cpdRefChem:494827628-030-5165534-43-0DEPBTDiethyl (4-oxobenzo[d][1,2,3]triazin-3(4H)-yl) phosphatediethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-oneC11H14N3O5PMFCD01236967Z4JZE73XNT

이름 더 보기

DEPBT 3-(DIETHOXYPHOSPHORYLOXY)-1,2,3-BENZOTRIAZIN-4(3H)-ONEDiethyl (4-oxo-1,2,3-benzotriazin-3-yl)phosphateDIETHYL-(4-OXO-3H-1,2,3-BENZOTRIAZIN-3-YL)PHOSPHATE4(3H)-ONEDEPBT 25 GDEPBT USP/EP/BP3-(Diethoxyphosphory

Diethyl 3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl PhosphatePhosphoric acid, diethyl 4-oxo-1,2,3-benzotriazin-3-yl esterdiethyl 4-oxo-1,2,3-benzotriazin-3-yl phosphateCS-W0121403-[(Diethoxyphosphoryl)oxy]-1,2,3-benzotriazin-4(3H)-one1,2,3-Benzotriazin-4(3H)-one, 3-[(diethoxyphosphinyl)oxy]-diethyl 4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl phosphate3-(diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3h)-one (depbt)

데이터베이스 식별자

CAS: 165534-43-0
PubChem CID: 4293995
DTXSID: DTXSID10401645
UNII: Z4JZE73XNT
EC Number: 628-030-5
Nikkaji: J1.169.089K

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 89.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 6
무거운 원자 수: 20
형식 전하: 0
복잡도: 420

물리화학적 성질

녹는점: 75 · 75-77°C
끓는 점: 382.1 · 382.1±25.0 °C(Predicted)
밀도: 1.45 · 1.45±0.1 g/cm3(Predicted)
저장 조건: 2 °C · Store at +2°C to +8°C.
용해도: almost transparency in Ethylacetate
물리적 상태: 가루
색상: 하얀색
InChI: InChI=1S/C11H14N3O5P/c1-3-17-20(16,18-4-2)19-14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
InChIKey: AJDPNPAGZMZOMN-UHFFFAOYSA-N
SMILES: P(ON1C(=O)C2=CC=CC=C2N=N1)(OCC)(OCC)=O

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도DEPBT is a peptide coupling reagent used in peptide synthesis. It shows remarkable resistance to racemization.

일반 설명3-(Diethoxyphosphoryloxy)-1,2,3-benzotriazin-4(3H)-one (DEPBT) is a coupling reagent that facilitates amide bond formation and also resists racemization. It has been shown to be more effective than phosphonium and uronium coupling reagents.