2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid

HCID 67461583CAS 922516-08-3

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)O)co2)CC1
InChIKey: UGZIVTFRKNAYGV-UHFFFAOYSA-N
分子式: C14H20N2O5
平均分子量: 296.32 g/mol

名称と識別子

優先名称: 2-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid
IUPAC: 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acid
英語名: 2-{1-[(tert-Butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid
分子式: C14H20N2O5
分子量: 296.32

名称と別名

922516-08-32-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-oxazole-4-carboxylic acid2-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1,3-oxazole-4-carboxylic acidRefChem:450624895-922-02-(1-(tert-butoxycarbonyl)piperidin-4-yl)oxazole-4-carboxylic acid2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-oxazole-4-carboxylic acidSCHEMBL2581432UGZIVTFRKNAYGV-UHFFFAOYSA-NXLB51608MFCD12547280SY532851

名称をさらに表示

1-Piperidinecarboxylic acid, 4-(4-carboxy-2-oxazolyl)-, 1,1-dimethylethyl ester

DB-201970CS-01298122-(1-Boc-4-piperidyl)oxazole-4-carboxylic AcidEN300-6490905A1-18938Z15057018362-(1-tert-butoxycarbonyl-4-piperidyl)oxazole-4-carboxylic acid2-(1-(tert-butoxycarbonyl)piperidin-4-yl)oxazole-4-carboxylicacid

データベース識別子

CAS: 922516-08-3
PubChem CID: 67461583
EC Number: 895-922-0

物性

構造計算による物性

XLogP: 1.7
極性表面積: 92.9 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 399

物理化学的性質

沸点: 449.7 · 449.7±35.0 °C(Predicted)
比重(密度): 1.248 · 1.248±0.06 g/cm3(Predicted)
外見: solid
酸解離定数(Pka): 3.41 · 3.41±0.10(Predicted)
InChI: 1S/C14H20N2O5/c1-14(2,3)21-13(19)16-6-4-9(5-7-16)11-15-10(8-20-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey: UGZIVTFRKNAYGV-UHFFFAOYSA-N

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: WGK 3
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

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