1-氮杂双环[2.2.2]辛烷-3-甲酸

Quinuclidine-3-carboxylic acid

HCID 2832202CAS 75208-40-1

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基本信息

标准SMILES: O=C(O)C1CN2CCC1CC2
InChIKey: PUIHXLMMFNAYNW-UHFFFAOYSA-N
分子式: C8H13NO2
平均分子量: 155.19 g/mol
单同位素质量: 155.09462866

名称与标识

首选名称: Quinuclidine-3-carboxylic acid
IUPAC: 1-azabicyclo[2.2.2]octane-3-carboxylic acid
中文名: 1-氮杂双环[2.2.2]辛烷-3-甲酸
英文名: quinuclidine-3-carboxylic acid
分子式: C8H13NO2
分子量: 155.19

名称与别名

Quinuclidine-3-carboxylic acidEINECS 278-125-7RefChem:872079278-125-775208-40-11-Azabicyclo[2.2.2]octane-3-carboxylic acid1-Aza-bicyclo[2.2.2]octane-3-carboxylic acid1-Azabicyclo[2.2.2]octane-3-carboxylicacid3-quinuclidinecarboxylic acidMFCD06797960MLS000105713Oprea1_032741

展开更多名称

3- 奎宁环羧酸奎宁环-3-羧酸3-奎宁环-1-嗡羧酸酯奎宁环-1-嗡-3-羧酸酯1-胺二环[2.2.2]辛烷-8-羧酸酯1-氮杂双环[2.2.2]辛烷-3-羧酸1-氮杂双环[2.2.2]辛烷-3-甲酸1-氮杂双环[2.2.2]辛烷-8-羧酸1-氮杂-二环[2.2.2]辛烷-3-羧酸ZERO/009680SMR0001026913-quinuclidin-1-iumcarboxylatequinuclidin-1-ium-3-carboxylate

Oprea1_289072SDCCGMLS-0015124.P0021-Azabicyclo(2.2.2)octane-3-carboxylic acidBAS 03662578regid7976258Cambridge id 5181742Quinuclidine-3-carboxylicacidSCHEMBL1617171

数据库标识

CAS: 75208-40-1
PubChem CID: 2832202
DTXSID: DTXSID40996670
ChEMBL: CHEMBL1480365
EC Number: 278-125-7
Nikkaji: J307.536B

性质

结构计算性质

XLogP: -2
极性表面积: 40.5 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 1
重原子: 11
形式电荷: 0
复杂度: 173

物理化学性质

沸点: 284.5 · 284.5±23.0 °C(Predicted)
密度: 1.23 · 1.23±0.1 g/cm3(Predicted)
储存条件: 0 · Store at 0-8 °C
酸度系数(pKa): 3.56 · 3.56±0.20(Predicted)
外观: white solid

安全与法规

GHS分类

GHS Classification · 4 条

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.