3-(2,3-ジメトキシフェニル)プロピオン酸

3-(2,3-Dimethoxyphenyl)propanoic acid

HCID 314929CAS 10538-48-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cccc(CCC(=O)O)c1OC
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
分子式: C11H14O4
平均分子量: 210.23 g/mol
単同位体質量: 210.08920892

名称と識別子

優先名称: 3-(2,3-Dimethoxyphenyl)propanoic acid
IUPAC: 3-(2,3-dimethoxyphenyl)propanoic acid
現地名: 3-(2,3-ジメトキシフェニル)プロピオン酸
英語名: 3-(2,3-Dimethoxyphenyl)propanoic acid
分子式: C11H14O4
分子量: 210.23

名称と別名

3-(2,3-Dimethoxyphenyl)propanoic acidDTXSID70311019RefChem:489997DTXCID40262145691-930-110538-48-43-(2,3-Dimethoxyphenyl)propionic acidBenzenepropanoic acid, 2,3-dimethoxy-MFCD00029821Oprea1_274093MLS000058507HMS2389P13

名称をさらに表示

3-(2,3-ジメトキシフェニル)プロピオン酸3-(2,3-ジメトキシフェニル)プロパン酸3-(2,3-ジメトキシフェニル)プロピオン酸, 96%NSC 2357962,3-DIMETHOXYHYDROCINNAMIC ACID3-(2,3-dimethoxyphenyl)propanoate2,3-DiMethoxybenzenepropionic Acid2,3-DiMethoxybenzenepropanoic Acid2,3-DiMethoxy-β-phenylpropionic Acidβ-(2,3-DiMethoxyphenyl)propionic Acid

3-(2,3-Dimethoxyphenyl)propanoicacidAS-63161SMR000068030EN300-122452,3-Dimethoxy-benzenepropanoic acidBenzenepropanoic acid,2,3-dimethoxy-NSC2357963-(2,3-Dimethoxy-phenyl)-propionic acid

データベース識別子

CAS: 10538-48-4
PubChem CID: 314929
DTXSID: DTXSID70311019
ChEMBL: CHEMBL1589084
EC Number: 691-930-1
Nikkaji: J3.727.993E

物性

構造計算による物性

XLogP: 1.6
極性表面積: 55.8 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: 5
重原子数: 15
形式電荷: 0
複雑度: 205

物理化学的性質

融点: 64 · 64-68 °C (lit.)
沸点: 160 °C · 160°C 1mm
比重(密度): 4 g/cm3 · 4 g/cm3
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム、酢酸エチル
外見: 個体
酸解離定数(Pka): 4.73 · 4.73±0.10(Predicted)
色: オフホワイト
InChI: 1S/C11H14O4/c1-14-9-5-3-4-8(11(9)15-2)6-7-10(12)13/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKey: QPHAUUNQQLRYCJ-UHFFFAOYSA-N
SMILES: COc1cccc(CCC(O)=O)c1OC
CAS データベース: 10538 · 10538-48-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (20%): 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)

Aggregated GHS information provided per 5 reports by companies from 2 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 CategoriesAcute Tox. 4 (20%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-(2,3-Dimethoxyphenyl)propionic acid is a phenylalkylcarboxylic acid used in the synthesis of the 5-HT2c receptor agonists as biologically active compounds.