CAS 51293-47-1 (2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid (HCID 7016354)

基本情報

CAS: 51293-47-1
標準SMILES: COC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: RFGMSGRWQUMJIR-LURJTMIESA-N
分子式: C9H17NO5
平均分子量: 219.23 g/mol
単同位体質量: 219.11067264

名称と識別子

優先名称: (2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid
IUPAC: (2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
現地名: BOC-O-メチル-L-セリン
英語名: Boc-Ser(Me)-OH
分子式: C9H17NO5
分子量: 219.24

名称と別名

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxypropanoic acid(2S)-2-(((tert-butoxy)carbonyl)amino)-3-methoxypropanoic acid(2S)-2-[[(tert-Butoxy)carbonyl]amino]-3-methoxypropanoic acidRefChem:397997809-876-651293-47-1BOC-SER(ME)-OHBoc-O-Methyl-L-Serine(S)-2-((tert-Butoxycarbonyl)amino)-3-methoxypropanoic acidN-Boc-O-methyl-L-serineMFCD00153314BOC-SER(ME)-OH DCHA

名称をさらに表示

BOC-O-メチル-L-セリンBOC-(S)-2-アミノ-3-メトキシプロピオン酸BOC-SER(ME)-OH・DCHABOC-L-Ser（Me）-OHBoc-O-Methyl-L-SeHRBSM/Boc-Ser(me)BOC-SERINE(ME)-OH DCHABOC-L-SERINE(METHYL ETHER)

(2S)-2-(tert-butoxycarbonylamino)-3-methoxy-propanoic acid(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic AcidN-(tert-butoxycarbonyl)-O-methyl-L-serine(S)-2-(tert-butoxycarbonylamino)-3-methoxypropanoic acidSerine, N-[(1,1-dimethylethoxy)carbonyl]-O-methyl-Boc-O-Methyl-L-SerN-Boc-O-methyl-serine(s)-boc-o-methylserine

データベース識別子

CAS: 51293-47-1
PubChem CID: 7016354
DTXSID: DTXSID20426824
UNII: 84FX8J7GCE
EC Number: 809-876-6

物性

構造計算による物性

XLogP: 0.4
極性表面積: 84.9 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: 6
重原子数: 15
形式電荷: 0
複雑度: 233

物理化学的性質

沸点: 355.8 · 355.8±37.0 °C(Predicted)
比重(密度): 1.148 · 1.148±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
外見: solid
酸解離定数(Pka): 3.52 · 3.52±0.10(Predicted)
色: Yellow-brown
InChI: InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m0/s1
InChIKey: RFGMSGRWQUMJIR-LURJTMIESA-N
SMILES: C(O)(=O)[C@H](COC)NC(OC(C)(C)C)=O
CAS データベース: 51293 · 51293-47-1(CAS DataBase Reference)

化学的性質

化学的特性White to off-white crystals

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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.；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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2924297099
hazard_class: IRRITANT

化学と産業

応用分野

使用BOC-SER(ME)-OH, also known as Boc-Ser-OMe or N-tert-butyloxycarbonyl-L-serine methyl ester, is an amino acid derivative commonly used in peptide synthesis.