3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

HCID 274491CAS 306935-15-9

基本情報

標準SMILES: COC(=O)C1CCC(C)(C(=O)O)C1(C)C
InChIKey: VFNNTVXOZWMVGX-UHFFFAOYSA-N
分子式: C11H18O4
平均分子量: 214.26 g/mol
単同位体質量: 214.12050906

名称と識別子

優先名称: 3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
IUPAC: 3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
英語名: 3-(Methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
分子式: C11H18O4
分子量: 214.26

名称と別名

306935-15-93-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid3-(methoxycarbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl esterF1901-001226252-15-3NSC120555Maybridge1_004299SCHEMBL986291F0848-0107HMS553L11

名称をさらに表示

AKOS BBS-00000075IFLAB-BB F1901-00121,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, 3-methyl ester

DTXSID30298099VFNNTVXOZWMVGX-UHFFFAOYSA-NSMSSF-05328951,3-Cyclopentanedicarboxylicacid, 1,2,2-trimethyl-, 3-methyl esterMFCD00729045SBB038027STL511056AKOS000267946

データベース識別子

CAS: 306935-15-9
PubChem CID: 274491
DTXSID: DTXSID30298099
EC Number: 150-734-1
Nikkaji: J1.420.502K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 295

物理化学的性質

融点: 62 · 62-64
沸点: 295.4 · 295.4±33.0 °C(Predicted)
比重(密度): 1.096 · 1.096±0.06 g/cm3(Predicted)
酸解離定数(Pka): 4.74 · 4.74±0.60(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

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

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野

使用1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl ester is used as a reactant in the preparation of isothiazolylidene containing compounds as therapeutic cannabinoid receptor ligands.