4-(4-アミノフェニル)ブタン酸

4-(4-Aminophenyl)butanoic acid

HCID 27049CAS 15118-60-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(CCCC(=O)O)cc1
InChIKey: RBHLFWNKEWLHBP-UHFFFAOYSA-N
分子式: C10H13NO2
平均分子量: 179.22 g/mol
単同位体質量: 179.09462866

名称と識別子

優先名称: 4-(4-Aminophenyl)butanoic acid
IUPAC: 4-(4-aminophenyl)butanoic acid
現地名: 4-(4-アミノフェニル)ブタン酸
英語名: 4-(4-Aminophenyl)butyric acid
分子式: C10H13NO2
分子量: 179.22

名称と別名

4-(4-aminophenyl)butanoic acidRefChem:513834628-142-44-(4-Aminophenyl)butyric acid15118-60-2Benzenebutanoic acid, 4-amino-MFCD000750524-(P-AMINOPHENYL)BUTYRIC ACIDNSC275314-(4aminophenyl)butyric acid4-(4-aminophenyl) butyric acidNSC-27531

名称をさらに表示

4-(4-アミノフェニル)ブタン酸4-(4-アミノフェニル)酪酸4-アミノベンゼンブタン酸4-アミノベンゼン酪酸AKOS BB-88104-Amino-benzenebutanoicp-Aminophenylbutyricacid4-Aminophenylbutyric Acid4-(4-Aminophenyl)butanoicacid4-(4-azanylphenyl)butanoic acid4-(4-AMinophenyl)butyric acid 95%

AKOS004117887DS-122834-aminobenzenebutanoic acid4-(p-Aminophenyl)butyric Acid; 4-Aminobenzenebutanoic Acid; NSC 27531AM20060516FT-06008153-DIETHYLAMINOPROPYLCHLORIDEHYDROCHLORIDEA18230

データベース識別子

CAS: 15118-60-2
PubChem CID: 27049
DTXSID: DTXSID50164727
ChEMBL: CHEMBL1650245
EC Number: 628-142-4
Nikkaji: J81.824K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 63.3 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: 4
重原子数: 13
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 121 · 121-124 °C (lit.) 121-133 °C
沸点: 363.7 · 363.7±17.0 °C(Predicted)
比重(密度): 1.177 · 1.177±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.7 · 4.70±0.10(Predicted)
色: ライトベージュ～ライトブラウン
主な用途: ペプチド合成
InChI: InChI=1S/C10H13NO2/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h4-7H,1-3,11H2,(H,12,13)
InChIKey: RBHLFWNKEWLHBP-UHFFFAOYSA-N
SMILES: C1(CCCC(O)=O)=CC=C(N)C=C1
CAS データベース: 15118 · 15118-60-2(CAS DataBase Reference)

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 42 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: 2922498590
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
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 · 1 件

説明4-(4-Aminophenyl)butyric acid (4-APB) is an important organic compound derived from butyric acid, which is used as a synthetic intermediate for pharmaceuticals or the synthesis of various compounds. It is also used in drug mechanism studies and is thought to be an agonist for certain G-protein coupled receptors and may also interact with other proteins in the signal transduction pathway. In addition, 4-(4-aminophenyl)butyric acid has been found to inhibit monoamine oxidase, which plays a role in neurotransmitter catabolism.