BOC-DL-3-アミノイソ酪酸

3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid

HCID 4192640

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16948-10-0
標準SMILES: CC(CNC(=O)OC(C)(C)C)C(=O)O
InChIKey: GDQRNRYMFXDGMS-UHFFFAOYSA-N
分子式: C9H17NO4
平均分子量: 203.24 g/mol
単同位体質量: 203.11575802

名称と識別子

優先名称: 3-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid
IUPAC: 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
現地名: BOC-DL-3-アミノイソ酪酸
英語名: Boc-DL-3-Aminoisobutyric acid
分子式: C9H17NO4
分子量: 203.24

名称と別名

16948-10-03-((tert-Butoxycarbonyl)amino)-2-methylpropanoic acid3-[(tert-butoxycarbonyl)amino]-2-methylpropanoic acidDTXSID70400614RefChem:273055DTXCID70351470801-159-6Boc-DL-3-Aminoisobutyric acidboc-dL-beta-aib-OHMFCD020941372-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid3-(Tert-butoxycarbonylamino)-2-methylpropionic acid

名称をさらに表示

BOC-DL-3-アミノイソ酪酸BOC-DL-Β-AIB-OHREF DUPL: Boc-DL-3-Aminoisobutyric acid3-(tert-butoxycarbonyl)-2-methylpropanoic acid3-((tert-Butoxycarbonyl)amino)-2-methylpropanoicN-((tert-Butoxy)carbonyl)-DL-3-aminoisobutyric acid3-(tert-butoxycarbonylamino)-2-methylpropanoic acidBoc-DL-3-AMinoisobutyric acid Boc-DL-3-AMinoisobutyric acidPropanoic acid, 3-[[(1,1-diMethylethoxy)carbonyl]aMino]-2-Methyl-, (±)-

3-(BOC-AMINO)-2-METHYLPROPANOIC ACID3-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoic acidAB17479DS-15269SY101744(S)-3-TERT-BUTOXYCARBONYLAMINO-2-METHYL-PROPIONIC ACID(R)-3-TERT-BUTOXYCARBONYLAMINO-2-METHYL-PROPIONIC ACIDSY032115

データベース識別子

CAS: 16948-10-0
PubChem CID: 4192640
DTXSID: DTXSID70400614
EC Number: 801-159-6
Nikkaji: J1.633.809E

物性

構造計算による物性

XLogP: 1
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 14
形式電荷: 0
複雑度: 219

物理化学的性質

融点: 89 · 89-90℃ (ethyl ether pentane )
沸点: 339.5 · 339.5±25.0 °C(Predicted)
比重(密度): 1.101 · 1.101±0.06 g/cm3 (20 ºC 760 Torr)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.53 · 4.53±0.10(Predicted)
外見: crystalline powder
色: White

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.