tert-Butyl carbazate

tert-butyl hydrazinecarboxylate · BOC-NHNH2 · tert-Butyl N-aminocarbamate · carbazate · BOC-HYDRAZINE · T-BUTYLCARBAZATE · HYDRAZINECARBOXYLIC ACID TERT-BUTYL ESTER · BOC-HYDRAZIDE

https://huagongshe.com/ko/chemical/70091

식별자 및 물리적 특성

CAS No.	870-46-2
분자식	C5H12N2O2
평균 분자량	132.16 g/mol
단동위원소 질량	132.08987762 g/mol
SMILES	CC(C)(C)OC(=O)NN
InChIKey	DKACXUFSLUYRFU-UHFFFAOYSA-N
PubChem CID	70091
EC No.	212-795-3
DTXSID	DTXSID7061227

화학 및 물리적 성질

XLogP	0.2
극성 표면적	64.4
수소 결합 공여자 수	2
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	9
형식 전하	0
복잡도	106
녹는점	39-42 °C (lit.)
끓는 점	63-65 °C/0.1 mmHg (lit.)
밀도	1.02
굴절률	1.4496 (estimate)
인화점	197 °F
저장 조건	Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
용해도	에탄올과 메탄올에 용해됩니다.
pKa(산도 계수)	10.74±0.20(Predicted)
물리적 상태	결정질 덩어리
색상	흰색에서 약간 노란색
BRN	1756967
주요 응용	펩타이드 합성
InChI	1S/C5H12N2O2/c1-5(2,3)9-4(8)7-6/h6H2,1-3H3,(H,7,8)
InChIKey	DKACXUFSLUYRFU-UHFFFAOYSA-N
SMILES	O=C(NN)OC(C)(C)C
EPA	Hydrazinecarboxylic acid, 1,1-dimethylethyl ester (870-46-2)

화학적 성질

White to pale yellow lumps

안전 및 규제

GHS 분류	DangerH228 (100%): Flammable solid [Danger Flammable solids]P210, P240, P241, P264, P270, P280, P301+P317, P302+P352, P317, P321, P330, P362+P364, P370+P378, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 59 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	Status: Active Update: 21-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21858Hydrazinecarboxylic acid, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Flam. Sol. 2 (100%)
CSL Reaction Information	CSL00008NITRIC ACID + TERT-BUTYL CARBAZATEExplosion during workup when half of the solvent was evaporatedExplosiveBOCN3 formationUser-Reported
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
운송 번호(UN)	1325
관세 코드	29280090
위험 문구(R)	48-36/37/38-24/25-11
위험 표시	T-F,T,F
안전 문구(S)	45-36/37/39-16-24/25
포장분류	III
위험 등급	4.1Flam. Sol. 1
F 고인화성물질	21
저장 분류	4.1B - Flammable solid hazardous materials

용도

tert-Butyl carbazate is used in a palladium-catalyzed cross-coupling with vinyl halides to prepare N-Boc-N-alkenylhydrazines. It is utilized in solid phase peptide synthesis and in the optical purity determination of alfa-amino aldehyde. It reacts with aldehydes to get hydrazones, which finds application as an intermediate in the synthesis of HIV-1 protease inhibitors. In addition to this, it is used as a starting material for the preparation of BOC-azide, sulfonic and carboxylic hydrazides.