CAS 3057-74-7 4-tert-Butyl hydrogen L-aspartate (HCID 7010570)

이름 및 식별자

우선 이름: 4-tert-Butyl hydrogen L-aspartate
IUPAC: (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
영어명: L-Aspartic acid 4-tert-butyl ester
분자식: C8H15NO4
분자량: 189.21

이름 및 동의어

3057-74-74-tert-Butyl hydrogen L-aspartateDTXSID40184656EINECS 221-292-84-(1,1-Dimethylethyl) hydrogen L-aspartateRefChem:526765DTXCID80107147221-292-8L-Aspartic acid 4-tert-butyl esterH-Asp(OtBu)-OHMFCD00038577(S)-2-Amino-4-(tert-butoxy)-4-oxobutanoic acid

이름 더 보기

L-Asp(OtBu)-OHH-L-ASP(OTBU)-OHAsp(OBut)H-ASP(OBUT)-OH3-Boc-L-Ala-OHASPARTIC ACID(OTBU)H-L-ASP(TBU)-OH H2OH-Asp(Obut)-OH ,≥98%

(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid4-tert-Butyl L-Aspartatel-aspartic acid, 4-(1,1-dimethylethyl) ester(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acidL-Aspartic acid 4-t-butyl ester(S)-2-amino-4-tert-butoxy-4-oxobutanoic acidM03010L-Aspartic acid 4-tert-butyl ester, >=98.0% (TLC)

데이터베이스 식별자

CAS: 3057-74-7
PubChem CID: 7010570
DTXSID: DTXSID40184656
UNII: X9KMG9QTL5
EC Number: 221-292-8
Nikkaji: J205.366G

물성

구조 계산 물성

XLogP: -1.4
극성 표면적: 89.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 13
형식 전하: 0
복잡도: 207

물리화학적 성질

녹는점: 220 °C · 220°C (dec.)
끓는 점: 318.7 · 318.7±37.0 °C(Predicted)
밀도: 1.162 · 1.162±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올(약간 용해됨), 물(약간 용해됨, 초음파 처리)
물리적 상태: 고체
산도 계수 (pKa): 2.19 · 2.19±0.23(Predicted)
색상: 흰색에서 황백색까지
BRN: 4671089 · 4671089
안정성: 흡습성
주요 응용: 펩타이드 합성
InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1
InChIKey: MXWMFBYWXMXRPD-YFKPBYRVSA-N
SMILES: C(O)(=O)[C@H](CC(OC(C)(C)C)=O)N

화학적 성질

White powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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.