基本情報
- CAS
21012-18-0- 標準SMILES
CC(C)(C)OC(=O)N[C@@H](Cn1cccn1)C(=O)O- InChIKey
JPGQESMEFISORC-QMMMGPOBSA-N- 分子式
- C11H17N3O4
- 平均分子量
- 255.27 g/mol
- 単同位体質量
- 255.12190603
名称と識別子
- 優先名称
- L-N-Boc-3-Pyrazol-1-yl-alanine
- IUPAC
- (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acid
- 英語名
- Boc-3-(1-pyrazolyl)-Ala-OH
- 分子式
- C11H17N3O4
- 分子量
- 255.27
名称と別名
l-n-boc-3-pyrazol-1-yl-alanineRefChem:797236675-930-921012-18-0(S)-2-((tert-Butoxycarbonyl)amino)-3-(1H-pyrazol-1-yl)propanoic acidMFCD07369855N-Boc-3-(1-pyrazolyl)-L-alanineBoc-3-(1-pyrazolyl)-Ala-OHN-Boc-3-(Pyrazol-1-yl)-L-alanine(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrazol-1-ylpropanoic acidN-(tert-butoxycarbonyl)-3-(1H-pyrazol-1-yl)-L-alanine(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-pyrazol-1-yl)propanoic acid
名称をさらに表示
Boc-3-(1-Pyrazolyl)-L-alanineBoc-3-(Pyrazol-1-yl)-L-Ala-OHNα-Boc-3-(1-pyrazolyl)-L-alanineN-α-t-Butoxycarbonyl-β-(1-pyrazolyl)-L-alanineBOC-3-(1-PYRAZOLYL)-L-ALANINE(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(pyrazol-1-yl)propionic acid(S)-2-(TERT-BUTOXYCARBONYLAMINO)-3-(1H-PYRAZOL-1-YL)PROPANOIC ACID
1H-Pyrazole-1-propanoic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-, (alphaS)-Boc-Ala(1-Pyz)-OHN-(tert-butoxycarbonyl)-3-pyrazol-1-yl-L-alanineMFCD10565753N-Boc-3-(Pyrazol-1-yl)-DL-alanineBoc-Ala(pyrazol-1-yl)-OH(S)-2-((tert-Butoxycarbonyl)amino)-3-(1H-pyrazol-1-yl)propanoicacidSCHEMBL10246509
データベース識別子
- CAS
21012-18-0- PubChem CID
- 10264334
- DTXSID
DTXSID70437586- EC Number
- 675-930-9
物性
構造計算による物性
- XLogP
- 0.5
- 極性表面積
- 93.5 Ų
- 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
- 18
- 形式電荷
- 0
- 複雑度
- 314
物理化学的性質
- 沸点
- 441.9 · 441.9±40.0 °C(Predicted)
- 比重(密度)
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 3.51 · 3.51±0.10(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)
安全データ
- wgk
- 3
化学と産業
上流・下流製品情報
上流原料
サプライヤー28 社
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