α-フェニルけい皮酸

alpha-Phenylcinnamic acid, (E)-

HCID 700620CAS 3368-16-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)/C(=C/c1ccccc1)c1ccccc1
InChIKey: BIDDLDNGQCUOJQ-SDNWHVSQSA-N
分子式: C15H12O2
平均分子量: 224.25 g/mol
単同位体質量: 224.08372962

名称と識別子

優先名称: alpha-Phenylcinnamic acid, (E)-
IUPAC: (E)-2,3-diphenylprop-2-enoic acid
現地名: α-フェニルけい皮酸
英語名: alpha-Phenylcinnamic acid
分子式: C15H12O2
分子量: 224.26

名称と別名

alpha-Phenylcinnamic acid91-48-5(E)-2,3-Diphenylacrylic Acid2,3-diphenylacrylic acid2,3-diphenylprop-2-enoic acid(E)-2,3-Diphenylpropenoic acid(e)-alpha-phenylcinnamic acidtrans-alpha-Phenylcinnamic Acidtrans-2,3-Diphenylacrylic acidalpha-Phenylcinnamic acid, (E)-trans-2,3-Diphenylpropenoic acidtrans-.alpha.-Phenylcinnamic acid

名称をさらに表示

α-フェニルけい皮酸(2E)-2,3-ジフェニルアクリル酸α-フェニル-trans-けい皮酸trans-α-フェニルけい皮酸(E)-2,3-ジフェニルプロペン酸(αE)-α-(フェニルメチレン)ベンゼン酢酸(E)-2,3-ジフェニルアクリル酸(E)-α-フェニルけい皮酸(2E)-2,3-ジフェニルプロパ-2-エン酸(E)-スチルベン-α-カルボン酸TIMTEC-BB SBB007748α-Phenylciamic acid-PhenylcinnamicAcidA-PHENYLCINNAMIC ACIDà-phenylcinnamic acidα-Phenylcinnamic AcidPhenylcinnamicacid,98%α-PhenylcinnamicAcid>

EINECS 202-069-4(E)-.alpha.-Stilbenecarboxylic acid(E)-.alpha.-Phenylcinnamic acid0PKH62904BBenzeneacetic acid, alpha-(phenylmethylene)-.alpha.-Phenylcinnamic acid, (E)-NSC-83528Acrylic acid, 2,3-diphenyl-, (E)-

データベース識別子

CAS: 3368-16-9、91-48-5
PubChem CID: 700620
DTXSID: DTXSID00871015
ChEMBL: CHEMBL1980291
UNII: 0PKH62904B
EC Number: 202-069-4、840-968-9
Nikkaji: J3.924A、J414.332I

物性

構造計算による物性

XLogP: 3.5
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: 3
重原子数: 17
形式電荷: 0
複雑度: 281

物理化学的性質

融点: 172 · 172-174 °C(lit.)
沸点: 325.66 °C · 325.66°C (rough estimate)
比重(密度): 1.198 · 1.198
屈折率: 1.653 · 1.6530 (estimate)
外見: powder to crystal
酸解離定数(Pka): 4.8 in · 4.8 in 60% ethanol
色: White to Almost white
Merck: 14 · 14,7281
BRN: 1911342 · 1911342
安定性: 安定。強力な酸化剤とは相容れない。
InChI: 1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+
InChIKey: BIDDLDNGQCUOJQ-SDNWHVSQSA-N
SMILES: OC(=O)\C(=C\c1ccccc1)c2ccccc2
CAS データベース: 91 · 91-48-5(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow powder

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): 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 6 reports by companies from 3 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 Categories · 2 件

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (83.3%)

Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
safety_code: 24/25
ストレージクラス: 13 - Non Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用α-Phenylcinnamic Acid, is a 2,3-Diarylpropenoic Acid, which is a selective non-steroidal inhibitors of type-5 17β-hydroxysteroid dehydrogenase (AKR1C3).