1,1-Cyclopropanedicarboxylic acid (HCID 69017)

名称と識別子

優先名称: 1,1-Cyclopropanedicarboxylic acid
IUPAC: cyclopropane-1,1-dicarboxylic acid
現地名: 1,1-シクロプロパンジカルボン酸
英語名: 1,1-Cyclopropanedicarboxylic acid
分子式: C5H6O4
分子量: 130.1

名称と別名

598-10-71,1-Cyclopropanedicarboxylic acid1,1-CyclopropanedicarboxylateT2P6A98UKVDTXSID20208526CPrDCARefChem:906580DTXCID70131017209-917-2Cyclopropane-1,1-dicarboxylic acidMFCD00013727NSC626865

名称をさらに表示

1,1-シクロプロパンジカルボン酸シクロプロパン-1,1-ジカルボン酸ビナコン酸シクロプロパン-1,1-二カルボン酸シクロプロパン-1,1-ジカルボン酸, 98%RARECHEM AL BO 0836Cabozantinib Impurity 721,1-DicarboxycyclopropaneCyclopropan-1,1-dicarbonsureCYCLOPROPANE-1,1-DICARBOXYLICCycloprpopane-1,1-Dicarboxylic1-Cyclopropanedicarboxylic acid

Vinaconic acidcyclopropane-1,1-dicarboxylicacidCyclopropanedicarboxylic acid1-Carboxycyclopropanecarboxylic Acid; Ethylenemalonic Acid; NSC 626865;Cyclopropane, 3Vinyl-malonic acid9TYEthylenemalonic acid

データベース識別子

CAS: 598-10-7
PubChem CID: 69017
DTXSID: DTXSID20208526
ChEMBL: CHEMBL1993862
UNII: T2P6A98UKV
EC Number: 209-917-2
Nikkaji: J6.789J

物性

構造計算による物性

XLogP: -0.2
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 152

実験および物理化学的性質

SpringerMaterials PropertiesCrystal structure

物理化学的性質

融点: 134 · 134-136 °C(lit.)
沸点: 200.75 °C · 200.75°C (rough estimate)
比重(密度): 1.3985 · 1.3985 (rough estimate)
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 1 g/10mL · メタノール：可溶1g/10mL 無色透明
酸解離定数(Pka): 1.82 · 1.82(at 25℃)
外見: powder to crystal
色: White to Almost white
水溶解度: 溶ける
BRN: 1864823 · 1864823
InChI: InChI=1S/C5H6O4/c6-3(7)5(1-2-5)4(8)9/h1-2H2,(H,6,7)(H,8,9)
InChIKey: FDKLLWKMYAMLIF-UHFFFAOYSA-N
SMILES: C1(C(O)=O)(C(O)=O)CC1
CAS データベース: 598 · 598-10-7(CAS DataBase Reference)

化学的性質

化学的特性white to almost white crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (98.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1A (98.1%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29172090
risk_code: 36/37/38-34
hazard_code: Xi,C
hazard_note: Irritant
safety_code: 26-36-45-36/37/39
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用1,1-Cyclopropanedicarboxylic acid is used to prepare spiro-cyclopropyl metallocycles.1

一般的な説明Cyclopropane-1,1-dicarboxylic acid is a dicarboxylic acid. Cyclopropane-1,1-dicarboxylic acid, an inhibitor of 1-aminocyclopropane-1-carboxylic acid oxidase, was quantitated in Lycopersicum esculentum by HPLC-electrospray tandem mass spectrometry. Crystal and molecular structure of cyclopropane-1,1-dicarboxylic acid has been reported.

調製方法

純化方法Recrystallise the di-acid from CHCl3, EtOAc or *C6H6/Et2O/pet ether. It forms a monohydrate. [Nicolet & Satler J Am Chem Soc 49 2070 1927, Beilstein 9 II 512, 9 III 3795.]