CAS 6926-09-6 tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate (HCID 2735639)

기본 정보

CAS: 6926-09-6
표준 SMILES: CC(C)(C)OC(=O)NCC(=O)NN
InChIKey: MQBASTZLTYLEON-UHFFFAOYSA-N
분자식: C7H15N3O3
평균 분자량: 189.21 g/mol
단동위원소 질량: 189.11134135

이름 및 식별자

우선 이름: tert-butyl N-[(hydrazinecarbonyl)methyl]carbamate
IUPAC: tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamate
영어명: Boc-Glycine hydrazide
분자식: C7H15N3O3
분자량: 189.21

이름 및 동의어

tert-butyl N-[(hydrazinecarbonyl)methyl]carbamatetert-butyl N-((hydrazinecarbonyl)methyl)carbamateRefChem:895161692-278-06926-09-6tert-butyl (2-hydrazinyl-2-oxoethyl)carbamateBoc-Glycine hydrazidetert-butyl 2-hydrazinyl-2-oxoethylcarbamateMFCD01570558tert-butyl N-(2-hydrazinyl-2-oxoethyl)carbamateHydrazinocarbonylmethyl-carbamic acid tert-butyl ester2-(Boc-amino)acetohydrazide

이름 더 보기

BUTTPARK 77\04-08Boc-Glycinehydrazide8%Boc-Glycinehydrazide，98%Butoxycarbonylglycine hydrazideBoc-Glycine hydrazide USP/EP/BPtert-Butyl (2-hydrazinyl-2-oxoethyl)2-Aminoacetohydrazide, 2-BOC protectedtert-butyl (2-hydrazino-2-oxoethyl)carbamate

DTXSID40370850AKOS000649532SY081509GLYCINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-, HYDRAZIDEtert-butyl(2-hydrazinyl-2-oxoethyl)carbamatetert-butyl (2-hydrazinyl-2-oxoethyl)carbamate (non-preferred name)(tert-butoxy)-N-(???methyl)carboxamideN-tert-butoxycarbonylglycylhydrazide

데이터베이스 식별자

CAS: 6926-09-6
PubChem CID: 2735639
DTXSID: DTXSID40370850
EC Number: 692-278-0
Nikkaji: J2.703.114E

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 93.5 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 198

물리화학적 성질

녹는점: 111 · 111-115
끓는 점: 386.5 · 386.5±25.0 °C(Predicted)
밀도: 1.139 · 1.139±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 고체
산도 계수 (pKa): 11.4 · 11.40±0.46(Predicted)
색상: 베이지색
InChI: InChI=1S/C7H15N3O3/c1-7(2,3)13-6(12)9-4-5(11)10-8/h4,8H2,1-3H3,(H,9,12)(H,10,11)
InChIKey: MQBASTZLTYLEON-UHFFFAOYSA-N
SMILES: C(NN)(=O)CNC(OC(C)(C)C)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302+H312+H332 (90.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (93.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (93.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (93.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 32 reports by companies from 5 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

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (93.8%)；Skin Irrit. 2 (93.8%)；Eye Irrit. 2A (93.8%)；Acute Tox. 4 (93.8%)；STOT SE 3 (93.8%)

안전 데이터

HS 번호: 2928009090
risk_code: 22
hazard_code: Xi,Xn
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도Boc-Glycine hydrazide is used as organic synthesis intermediate and pharmaceutical intermediate, mainly used in laboratory research and development process and chemical production process.