1-Cyclopentene-1-carboxylic acid (HCID 95964)

名称と識別子

優先名称: 1-Cyclopentene-1-carboxylic acid
IUPAC: cyclopentene-1-carboxylic acid
現地名: 1-シクロペンテンカルボン酸
英語名: 1-Cyclopentenecarboxylic acid
分子式: C6H8O2
分子量: 112.13

名称と別名

1-Cyclopentenecarboxylic acid1560-11-81-Cyclopentene-1-carboxylic acid1-Cyclopentenylcarboxylic acidCB 1684BRN 14463474-09-00-00109 (Beilstein Handbook Reference)DTXSID90166023NSC 44968RefChem:75511DTXCID3088514626-080-2

名称をさらに表示

1-シクロペンテンカルボン酸1-シクロペンテン-1-カルボン酸シクロペンテン-1-カルボン酸シクロペンタ-1-エン-1-カルボン酸cb1684opentenecarboxyL1-cyclopentenecarboxylate1-cyclopentenylcarboxylicacid

PYRZPBDTPRQYKG-UHFFFAOYSA-Ncyclopentene-1-carboxylic acidIsoaleprolic acidcyclopent-1-ene-1-carboxylic acidCyclopent-1-enecarboxylic acidMFCD00001396cyclopentenoic acidghl.PD_Mitscher_leg0.28

データベース識別子

CAS: 1560-11-8
PubChem CID: 95964
DTXSID: DTXSID90166023
ChEMBL: CHEMBL115179
EC Number: 626-080-2
Nikkaji: J80.230A

物性

構造計算による物性

XLogP: 1.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 135

物理化学的性質

融点: 121 · 121-124 °C (lit.)
沸点: 210 °C · 210°C
比重(密度): 1.0795 · 1.0795 (rough estimate)
屈折率: 1.457 · 1.4570 (estimate)
闪点: 210 °C · 210°C
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 5 · 5.00±0.20(Predicted)
色: ホワイトからオフホワイト
BRN: 1446347 · 1446347
InChI: InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h3H,1-2,4H2,(H,7,8)
InChIKey: PYRZPBDTPRQYKG-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CCCC=1
CAS データベース: 1560 · 1560-11-8(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1-Cyclopentene-1-carboxylic acid(1560-11-8)

化学的性質

化学的特性White to pale yellow powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (13.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (86.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (86.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (86.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (13.3%)；Skin Irrit. 2 (86.7%)；Eye Irrit. 2 (86.7%)；STOT SE 3 (86.7%)

安全データ

wgk: 3
rtecs: GY5976100
ridadr: 3261
hs_code: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用1-Cyclopentenecarboxylic Acid can be used for enantioselective 1,3-dipolar cycloadditions of diazoacetates and solid-phase synthesis of substituted indolines. It can also be used to develop antagonists for A1- and A2-adenosine receptors.

一般的な説明1-Cyclopentenecarboxylic acid was evaluated as a new effective anticonvulsant during Anticonvulsant Screening Program (ASP) of Antiepileptic Drug Development Program.