4-Quinolinecarboxylic acid 分子结构式
HCID10243

4-Quinolinecarboxylic acid

quinoline-4-carboxylic acid

C10H7NO2173.17 g/molCAS 486-74-8

IDENTITY

结构与身份

标准SMILES
O=C(O)c1ccnc2ccccc12
InChIKey
VQMSRUREDGBWKT-UHFFFAOYSA-N
分子式
C10H7NO2
平均分子量
173.17 g/mol
单同位素质量
173.04767847

COMPUTED

结构计算性质

已同步
XLogP
0.5
极性表面积
50.2 Ų
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

PROPERTIES

实验与物化性质

来源:PubChem
Physical Description

Cream-colored to light brown powder; [Alfa Aesar MSDS]

Collision Cross Section

133.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)];134.3 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

133.5 Ų [M+H]+;134.6 Ų [M-H]-

GHS

GHS分类

来源:PubChem
GHS Classification

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (97.9%): 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 47 reports by companies from 6 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.

HAZARDS

危害信息

来源:PubChem
Hazards Summary

Intraperitoneal LD50 (mouse) = 200 mg/kg; [RTECS] An irritant; [Alfa Aesar MSDS] See Quinoline.

Hazard Classes and Categories

Skin Irrit. 2 (100%);Eye Irrit. 2 (100%);STOT SE 3 (97.9%)

ALIASES

名称与别名

共 73 条
Quinoline-4-carboxylic acid486-74-84-Quinolinecarboxylic acid4-CarboxyquinolineCINCHONINIC ACIDCinchonic acidW6V42SQ9E8NSC-13138CHEBI:18311DTXSID20197567RefChem:912804DTXCID80120058207-640-1USAF D-2MFCD00006782NSC 13138CHEMBL44356174-quinolinecarboxylateNSC 13138; 4-Carboxyquinoline; 4-Quinolinic AcidEINECS 207-640-1

REACTIONS

参与反应

61
HRID 78439 反应方程式

uspto-grants-2014_09 · 10.6084/m9.figshare.5104873.v1 · US08841334B2

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HRID 106141 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 115520 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 200445 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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HRID 264692 反应方程式

uspto-grants-1997_07 · 10.6084/m9.figshare.5104873.v1 · US05646144

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HRID 304112 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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HRID 331441 反应方程式

uspto-grants-2014_11 · 10.6084/m9.figshare.5104873.v1 · US08877778B2

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HRID 393421 反应方程式

uspto-grants-2004_10 · 10.6084/m9.figshare.5104873.v1 · US06806365B2

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