HCID4713643

1-(4-Fluorobenzoyl)piperidine-3-carboxylic acid

C13H14FNO3251.25 g/molCAS 436093-16-2

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IDENTITY

结构与身份

标准SMILES: O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1
InChIKey: RVLHLMFNCSEIHG-UHFFFAOYSA-N
分子式: C13H14FNO3
平均分子量: 251.25 g/mol
单同位素质量: 251.09577147

COMPUTED

结构计算性质

已同步

XLogP: 1.5
极性表面积: 57.6 Å²
氢键供体: 1
氢键受体: 4
可旋转键: 2
重原子: 18
形式电荷: 0
复杂度: 326

GHS

GHS分类

来源：PubChem

GHS Classification

Warning

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

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

ALIASES

名称与别名

共 25 条

1-(4-fluorobenzoyl)piperidine-3-carboxylic Acid436093-16-2RefChem:425476981-299-3MFCD032786943-Piperidinecarboxylic acid, 1-(4-fluorobenzoyl)-1-[(4-fluorophenyl)carbonyl]piperidine-3-carboxylic acidOprea1_130932Oprea1_4094421-(4-Fluoro-benzoyl)-piperidine-3-carboxylic acidSCHEMBL191835RVLHLMFNCSEIHG-UHFFFAOYSA-NHMS1776G11ALBB-016198BJB88287BBL022674STL261784AKOS000264234AKOS017259326VS-07249

REACTIONS

参与反应

8 条

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (3/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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uspto-grants-2010_11 · 10.6084/m9.figshare.5104873.v1 · US07834035B2

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Training data from https://doi.org/10.1039/C8SC04228D (5/10) · 10.1039/C8SC04228D

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uspto-grants-2011_10 · 10.6084/m9.figshare.5104873.v1 · US08030331B2

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uspto-grants-2012_04 · 10.6084/m9.figshare.5104873.v1 · US08163775B2

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uspto-grants-2012_04 · 10.6084/m9.figshare.5104873.v1 · US08163775B2

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