1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine

HCID 3694570CAS 207857-15-6

기본 정보

표준 SMILES: CC(C)(C)OC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OC(C)(C)C
InChIKey: GOQZIPJCBUYLIR-UHFFFAOYSA-N
분자식: C12H20F3N3O6S
평균 분자량: 391.37 g/mol
단동위원소 질량: 391.10249102

이름 및 식별자

우선 이름: 1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine
IUPAC: tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate
영어명: 1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)GUANIDINE
분자식: C12H20F3N3O6S
분자량: 391.37

이름 및 동의어

1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine207857-15-6DTXSID30395153RefChem:218261DTXCID60346012627-920-0Goodman's Reagenttert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamateMFCD026835281,3-Di-Boc-2-(trifluoromethanesulfonyl)guanidine1,3-Bis(tert-butoxycarbonyl)-2-(trifluoromethylsulfonyl)guanidineN,N'-Bis(tert-butoxycarboyl)-N''-trifylguanidine

이름 더 보기

1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)-N N'-BIS(TERT-BUTOXYCARBONYL)-N -TRIFLY&1,3-DI-BOC-2-(TRIFLUOROMETHYLSULFONYL)GUANIDINN,N'-BIS(TERT-BUTOXYCARBONYL)-N''-TRIFLYLGUANIDINE1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine ,98%

1,3-Bis(tert-butoxycarbonyl)-2-(trifluoromethanesulfonyl)guanidineB3625tert-Butyl [(tert-Butoxycarbonyl)amino]{[(trifluoromethyl)-sulfonyl]imino}methylcarbamate1,3-Di-Boc-2-(trifluoromethylsulfonyl)guanidine (~90%)C12H20F3N3O6SN,N'-DI-BOC-N''-TRIFLYLGUANIDINEtert-butyl N-({[(tert-butoxy)carbonyl]amino}(trifluoromethanesulfonylimino)methyl)carbamateSCHEMBL446590

데이터베이스 식별자

CAS: 207857-15-6
PubChem CID: 3694570
DTXSID: DTXSID30395153
EC Number: 627-920-0
Nikkaji: J974.221B

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 132 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 10
회전 가능 결합 수: 7
무거운 원자 수: 25
형식 전하: 0
복잡도: 607

물리화학적 성질

녹는점: 113 °C · 113 °C (dec.)(lit.)
밀도: 1.36 · 1.36
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 아세토니트릴, 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): -4.76 · -4.76±0.40(Predicted)
색상: 흰색에서 황백색까지
BRN: 7947176 · 7947176
주요 응용: 펩타이드 합성
InChI: InChI=1S/C12H20F3N3O6S/c1-10(2,3)23-8(19)16-7(17-9(20)24-11(4,5)6)18-25(21,22)12(13,14)15/h1-6H3,(H2,16,17,18,19,20)
InChIKey: GOQZIPJCBUYLIR-UHFFFAOYSA-N
SMILES: C(/NC(=O)OC(C)(C)C)(=N\C(=O)OC(C)(C)C)\NS(=O)(=O)C(F)(F)F

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.