Diethyl 2-((tert-butoxycarbonyl)amino)malonate

HCID 382219CAS 102831-44-7

기본 정보

표준 SMILES: CCOC(=O)C(NC(=O)OC(C)(C)C)C(=O)OCC
InChIKey: ULRLHEXGRUWQLQ-UHFFFAOYSA-N
분자식: C12H21NO6
평균 분자량: 275.3 g/mol
단동위원소 질량: 275.13688739

이름 및 식별자

우선 이름: Diethyl 2-((tert-butoxycarbonyl)amino)malonate
IUPAC: diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
영어명: Diethyl (Boc-amino)malonate
분자식: C12H21NO6
분자량: 275.3

이름 및 동의어

Diethyl (Boc-amino)malonateDiethyl 2-((tert-butoxycarbonyl)amino)malonate7V4Q8E9WWJUNII-7V4Q8E9WWJNSC 669676NSC-669676DTXSID30145534DIETHYL (TERT-BUTOXYCARBONYLAMINO)MALONATEDiethyl 2-(N-(tert-butoxycarbonyl)amino)malonateDiethyl 2-[N-(tert-butoxycarbonyl)amino]malonateDIETHYL 2-TERT-BUTOXYCARBONYLAMINOMALONATEDIETHYL 2-((TERT-BUTYLOXYCARBONYL)AMINO)MALONATE

이름 더 보기

LABOTEST-BB LT00452467Diethy (Boc-amino)malonateDiethyl 2-(Boc-amino)malonateDiethyl (Boc-amino)malonate 97%Diethyl (Boc-aMino)Malonate,97%Diethyl (Boc-amino)malonate≥ 99% (GC)(boc-amino)malonic acid diethyl esterDIETHYL (BOC-AMINO)MALONATE USP/EP/BPDiethyl 2-aminomalonate, N-BOC protected

(N-TERT-BUTOXYCARBONYLAMINO)MALONIC ACID DIETHYL ESTERPROPANEDIOIC ACID, (((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-, DIETHYL ESTERPROPANEDIOIC ACID, 2-(((1,1-DIMETHYLETHOXY)CARBONYL)AMINO)-, 1,3-DIETHYL ESTERRefChem:133387DTXCID5068025628-974-8102831-44-7Diethyl 2-(tert-butoxycarbonylamino)malonate

데이터베이스 식별자

CAS: 102831-44-7
PubChem CID: 382219
DTXSID: DTXSID30145534
ChEMBL: CHEMBL1964720
UNII: 7V4Q8E9WWJ
EC Number: 628-974-8
Nikkaji: J1.780.856G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 90.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 9
무거운 원자 수: 19
형식 전하: 0
복잡도: 316

물리화학적 성질

끓는 점: 218 °C · 218 °C (lit.)
밀도: 1.079 g/mL · 1.079 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.438(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름, 에틸아세테이트, 메탄올에 용해됨
물리적 상태: 기름
산도 계수 (pKa): 9.97 · 9.97±0.46(Predicted)
색상: 무색
BRN: 5055305 · 5055305
안정성: -40 C · -40C 이하
주요 응용: 펩타이드 합성
InChI: InChI=1S/C12H21NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKey: ULRLHEXGRUWQLQ-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(NC(OC(C)(C)C)=O)C(OCC)=O

화학적 성질

Colourless Oil

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.