异喹啉羧酸

Isoquinoline-1-carboxylic acid

HCID 68092CAS 486-73-7

子结构检索查找相似结构

基本信息

标准SMILES: O=C(O)c1nccc2ccccc12
InChIKey: XAAKCCMYRKZRAK-UHFFFAOYSA-N
分子式: C10H7NO2
平均分子量: 173.17 g/mol
单同位素质量: 173.04767846

名称与标识

首选名称: Isoquinoline-1-carboxylic acid
IUPAC: isoquinoline-1-carboxylic acid
中文名: 异喹啉羧酸
英文名: Isoquinoline-1-carboxylic acid
分子式: C10H7NO2
分子量: 173.17

名称与别名

Isoquinoline-1-carboxylic acid486-73-71-Isoquinolinecarboxylic acidEINECS 207-639-6DTXSID60197566AI3-61946XAAKCCMYRKZRAK-UHFFFAOYSA-NSC 218351RefChem:792306DTXCID20120057207-639-6InChI=1/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)

展开更多名称

硼酸甲酯三甲氧硼异喹啉羧酸三甲羥基硼异喹啉甲酸异喹诺林甲酸1-羧酸异喹啉1-异喹啉羧酸1-羧基异喹啉1-异喹啉甲酸TRIMETHOXYBORANErimethoxyboronMETHYL BORATE-11BIsoquinaldic acid.BORON TRIMETHOXIDERARECHEM AL BO 1345ISOquinoline carboxylic acidIsoquinoline-1-carboxylicaci

isoquinolinecarboxylic acid1-CarboxyisoquinolineMFCD00006901Isoquinaldic acidB8AHM99SW2isoquinoline-1carboxylic acidSCHEMBL287165STR06344

数据库标识

CAS: 486-73-7
PubChem CID: 68092
DTXSID: DTXSID60197566
ChEMBL: CHEMBL1650606
UNII: B8AHM99SW2
EC Number: 207-639-6
Nikkaji: J182.231D

性质

结构计算性质

XLogP: 2.1
极性表面积: 50.2 Å²
氢键供体: 1
氢键受体: 3
可旋转键: 1
重原子: 13
形式电荷: 0
复杂度: 205

实验与物化性质

LogP-0.53

物理化学性质

熔点: 164 °C · 164 °C (dec.)(lit.)
沸点: 68 · 68-69 °C(lit.)
密度: 0.932 g/mL · 0.932 g/mL at 20 °C(lit.)
蒸气密度: 3.59 · 3.59 (vs air)
折射率: 20 · n20/D 1.358(lit.)
闪点: 8 °F · 8 °F
储存条件: Keep in dark place,Sealed in dry,Room Temperature
水溶解性: Soluble in water
酸度系数(pKa): 1.09 · 1.09±0.10(Predicted)
形态: powder to crystal
颜色: Light orange to Yellow to Green
Merck: 13 · 13,9784
BRN: 129177 · 129177
InChI: 1S/C10H7NO2/c12-10(13)9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H,12,13)
InChIKey: XAAKCCMYRKZRAK-UHFFFAOYSA-N
SMILES: OC(=O)c1nccc2ccccc12
CAS 数据库: 486 · 486-73-7(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全数据

F: 21
wgk: 3
RTECS号: ED5600000
危险等级: IRRITANT
存储类别: 11 - Combustible Solids
安全说明: 22-24/25-45-36/37/39-27-16-36-26-36/37-25-23
海关编码: 29334990
危险品标志: Xn,Xi,T,F
危险类别码: 11-21-23/25-36/37/38-39/23/24/25-23/24/25-10
危险品运输编号: UN 2416 3/PG 2

化学与工业

上下游产品信息

下游产品

硼氢化钠硼氢化钾 1-异喹啉甲醛 1-溴异喹啉 Isoquinaldic acid, 5-amino- (7CI)5-硝基异喹啉-1-羧酸

试剂价格

I0671 · 5G: 异喹啉-1-甲酸Isoquinoline-1-carboxylic Acid — 140元
I0671 · 25G: 异喹啉-1-甲酸Isoquinoline-1-carboxylic Acid — 625元

供应商50 家

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

河北展药生物科技有限公司15369953316 +8615369953316 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

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