N-Boc-glycine methyl ester

HCID 637609CAS 31954-27-5

기본 정보

표준 SMILES: COC(=O)CNC(=O)OC(C)(C)C
InChIKey: PHUZOEOLWIHIKH-UHFFFAOYSA-N
분자식: C8H15NO4
평균 분자량: 189.21 g/mol
단동위원소 질량: 189.10010796

이름 및 식별자

우선 이름: N-Boc-glycine methyl ester
IUPAC: methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
영어명: Boc-glycine methyl ester
분자식: C8H15NO4
분자량: 189.21

이름 및 동의어

N-Boc-glycine Methyl EsterRefChem:829337888-463-231954-27-5Boc-Glycine methyl esterBoc-Gly-OMeN-(tert-Butoxycarbonyl)glycine methyl esterMFCD00038267methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetateMethyl 2-((tert-butoxycarbonyl)amino)acetateglycine, N-[(1,1-dimethylethoxy)carbonyl]-, methyl estertert-Butoxycarbonylamino-acetic acid methyl ester

이름 더 보기

Boc-Methyl glycinateMethyl BOC-glycinateREF DUPL: Boc-Gly-OMeN-BOC-Glycine methyleesterBOC-SARCOSINE METHYL ESTERBOC-GLYCINE METHYLESTER LIQUIDBoc-glycine methyl ester, 98%+

methyl N-(tert-butoxycarbonyl)glycinateN-[(1,1-Dimethylethoxy)carbonyl]glycine Methyl Estermethyl 2-(tert-butoxycarbonylamino)acetatemethyl 2-{[(tert-butoxy)carbonyl]amino}acetateMethyl (tert-butoxycarbonyl)glycinateN-(t-butoxycarbonyl)glycine methyl esterN-tert.-butoxycarbonyl glycine methyl esterMethyl [(tert-butoxycarbonyl)amino]acetate

데이터베이스 식별자

CAS: 31954-27-5
PubChem CID: 637609
DTXSID: DTXSID90348468
EC Number: 888-463-2
Nikkaji: J267.268E

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 64.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 195

실험 및 물리화학적 성질

Kovats Retention Index1274.9

물리화학적 성질

끓는 점: 190 °C · 190 °C(lit.)
밀도: 1.28 g/mL · 1.28 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.437(lit.)
인화점: 109 °C · 109 °C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름, 에틸아세테이트에 용해됨
물리적 상태: 기름
산도 계수 (pKa): 11.06 · 11.06±0.46(Predicted)
색상: 무색
주요 응용: 펩타이드 합성
InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-5-6(10)12-4/h5H2,1-4H3,(H,9,11)
InChIKey: PHUZOEOLWIHIKH-UHFFFAOYSA-N
SMILES: C(OC)(=O)CNC(OC(C)(C)C)=O

화학적 성질

Colorless to yellow liquid

안전 및 규제

GHS 분류

GHS ClassificationNot Classified；Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
HS 번호: 29241990
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Boc-glycine methyl ester is a amino acid glycine (G615990) derivative, used widely in various synthetic preparations of pharmaceutical goods and antioxidants. N-[(1,1-Dime thylethoxy)carbonyl]glycine Methyl Ester can be used in the preparation of Pregabalin (P704800), a GABA analogue used as an anticonvulsant.