CAS 3966-32-3 (R)-(-)-alpha-methoxyphenylacetic acid (HCID 2724294)

名称と識別子

優先名称: (R)-(-)-alpha-methoxyphenylacetic acid
IUPAC: (2R)-2-methoxy-2-phenylacetic acid
現地名: (R)-(-)-α-メトキシフェニル酢酸
英語名: (R)-(-)-alpha-Methoxyphenylacetic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

(R)-(-)-alpha-Methoxyphenylacetic acid(-)-Methoxyphenylacetic acidEINECS 223-580-9RefChem:4070553966-32-3(R)-2-Methoxy-2-phenylacetic acidMFCD00004250(2R)-2-methoxy-2-phenylacetic acid(R)-METHOXYPHENYLACETIC ACIDSCHEMBL104518(R)-methoxy-phenyl-acetic acid(r)-2-Methoxy-2-phenyl-acetic acid

名称をさらに表示

(R)-(-)-α-メトキシフェニル酢酸(R)-メトキシフェニル酢酸[R,(-)]-α-メトキシベンゼン酢酸(αR)-α-メトキシベンゼン酢酸(R)-メトキシ(フェニル)酢酸(R)-α-メトキシフェニル酢酸[R,(-)]-α-メトキシフェニル酢酸(R)-α-メトキシベンゼン酢酸(2R)-2-メトキシ-2-フェニル酢酸(R)-2-メトキシ-2-フェニル酢酸(R)-2-フェニル-2-メトキシ酢酸(R)‐(-)‐Α‐メトキシフェニル酢酸(Ｒ)-(-)-2-メトキシ-2-フェニル酢酸(R)-(-)-α-Methoxyphenylacetic Acid(R)-(-)-αBenzeneacetic acid, .aO-METHYL-D-MANDELIC ACIDO-Methyl-(R)-mandelicacidAcetic acid, methoxyphenyl(1)-(Methoxy)phenylacetic acid(methyloxy)(phenyl)acetic acid

(-)-2-METHOXY-2-PHENYLACETIC ACIDM0830Benzeneacetic acid, alpha-methoxy-, (alphaR)-EN300-128484(r)-(-)-a-methoxyphenylacetic acidWA8N5X9TFKBenzeneacetic acid, .alpha.-methoxy-, (R)-Methoxyphenylacetic acid, (-)-

データベース識別子

CAS: 3966-32-3
PubChem CID: 2724294
DTXSID: DTXSID701369634
UNII: WA8N5X9TFK
EC Number: 223-580-9
Nikkaji: J52.655J

物性

構造計算による物性

XLogP: 1.4
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 150

物理化学的性質

融点: 66 · 66-68 °C(lit.)
比旋光度: -160.4 · -160.4 º (C=1, MEOH)
沸点: 164 · 164-166°C 18mm
比重(密度): 1.1708 · 1.1708 (rough estimate)
屈折率: -147 ° · -147 ° (C=0.5, EtOH)
闪点: 164 · 164-166°C/18mm
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム、エタノール、メタノール
酸解離定数(Pka): 3.1 · 3.10±0.10(Predicted)
外見: 微結晶性粉末または針
色: 白い
BRN: 3589257 · 3589257
InChI: 1S/C9H10O3/c1-12-8(9(10)11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,11)/t8-/m1/s1
InChIKey: DIWVBIXQCNRCFE-MRVPVSSYSA-N
SMILES: CO[C@@H](C(O)=O)c1ccccc1
CAS データベース: 3966 · 3966-32-3(CAS DataBase Reference)
NISTの化学物質情報: (R)-(-)-«alpha»-methoxyphenylacetic acid(3966-32-3)

化学的性質

化学的特性white fine crystalline powder or needles

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

使用(R)-(-)-α-Methoxyphenylacetic Acid is a useful synthetic intermediate. It is used as a reactant in the synthesis of dopamine receptor agonists. It can also be used to prepare hydroxytriamides as potent γ-secretase inhibitors.

一般的な説明(R)-()-α-Methoxyphenylacetic acid is a chiral derivatizating agent, which is employed for derivatizing enantiomers into diastereoisomers.

調製方法 · 1 件

純化方法Purify the acids by recrystallising from *C6H6/pet ether (b 80-100o). [Neilson & Peters J Chem Soc 1519 1962, Weizmann et al. J Am Chem Soc 70 1153 1948, Pirie & Smith J Chem Soc 338 1932, NMR: Dale & Mosher J Am Chem Soc 9 5 512 1973, for resolution: Roy & Deslongchamps Can J Chem 63 651 1985, Trost et al. J Am Chem Soc 1 0 8 4974 1986.] The racemic mixture has m 72o, b 121-122o/0.4mm, 165o/18mm (from pet ether) [Braun et al. Chem Ber 6 3 2847 1930]. [Beilstein 10 IV 566.]