4-メルカプトフェニル酢酸

4-Mercaptophenylacetic acid

HCID 3390511

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 39161-84-7
標準SMILES: O=C(O)Cc1ccc(S)cc1
InChIKey: ORXSLDYRYTVAPC-UHFFFAOYSA-N
分子式: C8H8O2S
平均分子量: 168.21 g/mol
単同位体質量: 168.0245005

概要

a thiol additive for native chemical ligation

名称と識別子

優先名称: 4-Mercaptophenylacetic acid
IUPAC: 2-(4-sulfanylphenyl)acetic acid
現地名: 4-メルカプトフェニル酢酸
英語名: 4-Mercaptophenylacetic acid
分子式: C8H8O2S
分子量: 168.21

名称と別名

4-Mercaptophenylacetic acid39161-84-72-(4-mercaptophenyl)acetic acidBenzeneacetic acid, 4-mercapto-4-mercaptobenzeneacetic acidp-Mercaptophenylacetic acid(4-Carboxymethyl)thiophenolM977MK9GKO(4-SULFANYLPHENYL)ACETIC ACIDDTXSID80392056MPAA cpdRefChem:99554

名称をさらに表示

4-メルカプトフェニル酢酸P-メルカプトフェニル酢酸MPAA2-(4-sulfanylphenyl)aceticaciBenzeneacetic acid,4-mercapto-4-Mercaptophenylacetic acid 97%4-Mercaptophenylacetic Acid ( MPAA)4-Mercaptophenylacetic acid≥ 98% (HPLC)

DTXCID00342917627-721-92-(4-sulfanylphenyl)acetic Acid4-MercaptobenzeneacetateMFCD007976174-MERCAPTOPHENYLACETICACID4-Mercaptophenylacetic acid [MI](4-mercaptophenyl)acetic acid

データベース識別子

CAS: 39161-84-7
PubChem CID: 3390511
DTXSID: DTXSID80392056
ChEMBL: CHEMBL257258
UNII: M977MK9GKO
EC Number: 627-721-9
Nikkaji: J1.549.801C

物性

構造計算による物性

XLogP: 1.8
極性表面積: 38.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 139

物理化学的性質

融点: 105 · 105-109 °C (lit.)
沸点: 336 · 336.0±17.0 °C(Predicted)
比重(密度): 1.299 · 1.299±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Acetonitrile (Slightly), DMSO (Slightly)
酸解離定数(Pka): 4.21 · 4.21±0.10(Predicted)
外見: Solid
色: Off-White
水溶解度: 水にわずかに溶ける。ジクロロメタン、エタノール、メタノールに可溶
InChI: InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
InChIKey: ORXSLDYRYTVAPC-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(S)C=C1

化学的性質

化学的特性4-MERCAPTOPHENYLACETIC ACID is White Powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 47 reports by companies from 6 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
ridadr: UN 3335
hs_code: 2930909899
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用4-MERCAPTOPHENYLACETIC ACID is a redox buffer that increases the folding rate of disulfide-containing proteins realative to traditional buffers such as glutathione and glutathione-disulfide. A useful synthetic intermediate for the preparation of novel antiinflammatory agents.