2,2,3,3-Tetramethylcyclopropanecarboxylic acid (HCID 152115)

名称と識別子

優先名称: 2,2,3,3-Tetramethylcyclopropanecarboxylic acid
IUPAC: 2,2,3,3-tetramethylcyclopropane-1-carboxylic acid
現地名: 2,2,3,3-テトラメチルシクロプロパンカルボン酸
英語名: 2,2,3,3-TETRAMETHYLCYCLOPROPANECARBOXYLIC ACID
分子式: C8H14O2
分子量: 142.2

名称と別名

2,2,3,3-Tetramethylcyclopropanecarboxylic acid15641-58-4CHEBI:39355DTXSID30166082RefChem:80829DTXCID2088573tetramethylcyclopropane-1-carboxylic acid2,2,3,3-tetramethylcyclopropane-1-carboxylic acidCyclopropanecarboxylic acid, 2,2,3,3-tetramethyl-MFCD000115382,2,3,3-Tetramethylcyclopropane-1-carboxylic Acid; 2,2,3,3-Tetramethylcyclopropylcarboxylic Acid2,2,3,3-Tetramethylcyclopropanecarboxylicacid

名称をさらに表示

2,2,3,3-テトラメチルシクロプロパンカルボン酸2,2,3,3-テトラメチル-1-シクロプロパンカルボン酸2,2,3,3-テトラメチルシクロプロパンカルボン酸, 97%テトラメチルシクロプロパン-1-カルボン酸Chrysanthemic acidChrysanthemum Acid2,2,3,3 - Tetramethyl Cyclopropane - Carboxylic Acid (Tmpa)Fenpropathric acid3-Carboxy-1,1,2,2-tetramethylcyclopropane2,2,3,3-Tetramethylcyclopropylcarboxylic acid2，2，3，3-tetramethylcyclopropan carboxylic acid

SCHEMBL221717SBB053469AKOS005073492AC-4440MS-5005MSK168667-100MBP-12722SY003993

データベース識別子

CAS: 15641-58-4
PubChem CID: 152115
DTXSID: DTXSID30166082
ChEBI: CHEBI:39355
EC Number: 627-306-2
Nikkaji: J23.498B

物性

構造計算による物性

XLogP: 1.9
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: 10
形式電荷: 0
複雑度: 166

物理化学的性質

融点: 120 · 120-121 °C(lit.)
沸点: 204.8 · 204.8±8.0 °C(Predicted)
比重(密度): 0.999 · 0.999±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
酸解離定数(Pka): 5.2 · 5.20±0.44(Predicted)
色: ホワイトからオフホワイト
水溶解度: 水にわずかに溶ける。メタノール、エタノール、アセトニトリルに可溶。
InChI: InChI=1S/C8H14O2/c1-7(2)5(6(9)10)8(7,3)4/h5H,1-4H3,(H,9,10)
InChIKey: SFHVXKNMCGSLAR-UHFFFAOYSA-N
SMILES: C1(C(O)=O)C(C)(C)C1(C)C
CAS データベース: 15641 · 15641-58-4(CAS DataBase Reference)

化学的性質

化学的特性White powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): 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 41 reports by companies from 4 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 Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

安全データ

wgk: 3
hs_code: 29162090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
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 · 2 件

使用2,2,3,3-Tetramethylcyclopropanecarboxylic Acid is the cyclic analogue of the antiepileptic drug, Valproic Acid (V094750). 2,2,3,3-Tetramethylcyclopropanecarboxylic Acid is the starting material used in the synthesis of CNS-active compounds.

一般的な説明2,2,3,3-Tetramethylcyclopropanecarboxylic acid is an inactive cyclopropyl analog of valproic acid (major antiepileptic drug). Inhibition of histone deacetylases and tumor cells cytotoxicities of 2,2,3,3-tetramethylcyclopropanecarboxylic acid was studied.