1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid

HCID 53485897

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1034976-50-5
標準SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(=O)O)cn2)CC1
InChIKey: XUZBQTPCOHAVQD-UHFFFAOYSA-N
分子式: C14H21N3O4
平均分子量: 295.33 g/mol
単同位体質量: 295.15320616

名称と識別子

優先名称: 1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid
IUPAC: 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
英語名: 4-(4-Carboxy-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
分子式: C14H21N3O4
分子量: 295.33

名称と別名

1034976-50-51-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1h-pyrazole-4-carboxylic acid1-(1-((tert-butoxy)carbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acidRefChem:419502892-685-51-(1-(tert-butoxycarbonyl)piperidin-4-yl)-1H-pyrazole-4-carboxylic acid4-(4-Carboxy-pyrazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1H-pyrazole-4-carboxylic acidSCHEMBL590396TQP0075XUZBQTPCOHAVQD-UHFFFAOYSA-N

名称をさらに表示

1-Piperidinecarboxylic acid, 4-(4-carboxy-1H-pyrazol-1-yl)-, 1-(1,1-dimethylethyl) ester

JRB97650AB90106AT12900BP-11801DA-31668CS-0216185EN300-359441A1-06296

データベース識別子

CAS: 1034976-50-5
PubChem CID: 53485897
EC Number: 892-685-5

物性

構造計算による物性

XLogP: 1.1
極性表面積: 84.7 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 400

物理化学的性質

沸点: 470.7 · 470.7±35.0 °C(Predicted)
比重(密度): 1.29 · 1.29±0.1 g/cm3(Predicted)
貯蔵温度: 0 · Store at 0-8 °C
酸解離定数(Pka): 3.83 · 3.83±0.10(Predicted)

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)

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