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

名称と識別子

優先名称: 4-tert-Butyl hydrogen L-aspartate
IUPAC: (2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
現地名: アスパラギン酸4-tert-ブチル
英語名: L-Aspartic acid 4-tert-butyl ester
分子式: C8H15NO4
分子量: 189.21

名称と別名

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

名称をさらに表示

(S)-2-アミノこはく酸4-tert-ブチルL-アスパラギン酸水素4-(1,1-ジメチルエチル)L-アスパラギン酸4-tert-ブチルアスパラギン酸4-tert-ブチル3-(tert-ブトキシカルボニル)-L-アラニン(2S)-2-アミノ-3-(tert-ブトキシカルボニル)プロピオン酸L-アスパラギン酸4-TERT-ブチルエステルL-アスパラギン酸4-T-ブチルエステル(2S)-2-アミノ-4-(tert-ブトキシ)-4-オキソブタン酸3-Boc-L-Ala-OHL-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)

データベース識別子

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

物性

構造計算による物性

XLogP: -1.4
極性表面積: 89.6 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 13
形式電荷: 0
複雑度: 207

物理化学的性質

融点: 220 °C · 220°C (dec.)
沸点: 318.7 · 318.7±37.0 °C(Predicted)
比重(密度): 1.162 · 1.162±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: メタノール（わずかに）、水（わずかに、超音波処理）
外見: 個体
酸解離定数(Pka): 2.19 · 2.19±0.23(Predicted)
色: ホワイトからオフホワイト
BRN: 4671089 · 4671089
安定性: 吸湿性
主な用途: ペプチド合成
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
CAS データベース: 3057 · 3057-74-7(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 6 件

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.