CAS 107819-90-9 1,3-DI-Boc-2-methylisothiourea (HCID 546603)

기본 정보

CAS: 107819-90-9
표준 SMILES: CSC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIKey: UQJXXWHAJKRDKY-UHFFFAOYSA-N
분자식: C12H22N2O4S
평균 분자량: 290.38 g/mol

이름 및 식별자

우선 이름: 1,3-DI-Boc-2-methylisothiourea
IUPAC: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
영어명: 1,3-Di-Boc-2-methylisothiourea
분자식: C12H22N2O4S
분자량: 290.38

이름 및 동의어

1,3-Di-Boc-2-methylisothioureaRefChem:414198690-396-7107819-90-91,3-Bis(tert-butoxycarbonyl)-2-methyl-2-thiopseudoureaMFCD002393561,3-bis(tert-butoxycarbonyl)-2-methylisothioureaN,N'-Di-Boc-S-methylisothioureaN,N'-Bis(tert-butoxycarbonyl)-S-methylisothiourea(Z)-N,N'-Bis(tert-butyloxycarbonyl)-S-methylisothiourea322474-21-5N,N'-diBoc-2-Methyl-isothiourea

이름 더 보기

3-DI-BOC-2-METHYLISOTHIOUREA1,3-DI-BOC-2-METHYLISOTHIOUREBis(Boc)-2-methyl-2-thiopseudoureaN,N'-Di-BOC-S-methylisothiourea 97%Methyl N,N'-Di-Boc-carbamimidothioate1,3-Bis-Boc-2-methyl-2-thiopseudourea1,3-Bis(t-butoxycarbonyl)-2-methylisothiourea

1,3-bis(tert-butoxycarbonyl)-2-methylthiopseudoureatert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamateN,N'-di-tert-butyloxycarbonyl-S-methylisothioureaS-methyl-N,N'-bis(tert-butoxycarbonyl)isothiourea1,3-bis(t-butoxycarbonyl)-2-methyl-2-thiopseudoureaSCHEMBL133918SCHEMBL206812SCHEMBL7865780

데이터베이스 식별자

CAS: 107819-90-9
PubChem CID: 546603
EC Number: 690-396-7

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 102 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 19
형식 전하: 0
복잡도: 367

물리화학적 성질

녹는점: 115 · 115-121 °C(lit.)
밀도: 1.1 · 1.10±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 아세토니트릴(매우 약간), 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 6.77 · 6.77±0.46(Predicted)
색상: 흰색에서 황백색까지
BRN: 5815984 · 5815984
주요 응용: 펩타이드 합성
InChI: InChI=1S/C12H22N2O4S/c1-11(2,3)17-9(15)13-8(19-7)14-10(16)18-12(4,5)6/h1-7H3,(H,13,14,15,16)
InChIKey: UQJXXWHAJKRDKY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)N=C(NC(OC(C)(C)C)=O)SC

화학적 성질

White crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H315 (40%): 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (40%)

안전 데이터

wgk: 3
HS 번호: 29309090
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Reagent for the guanylation of amines.

상·하류 제품 정보

상류 원료

공급사100 곳

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