4-(4-Aminophenyl)butanoic acid

HCID 27049CAS 15118-60-2

기본 정보

표준 SMILES: Nc1ccc(CCCC(=O)O)cc1
InChIKey: RBHLFWNKEWLHBP-UHFFFAOYSA-N
분자식: C10H13NO2
평균 분자량: 179.22 g/mol
단동위원소 질량: 179.09462866

이름 및 식별자

우선 이름: 4-(4-Aminophenyl)butanoic acid
IUPAC: 4-(4-aminophenyl)butanoic acid
영어명: 4-(4-Aminophenyl)butyric acid
분자식: C10H13NO2
분자량: 179.22

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 121 · 121-124 °C (lit.) 121-133 °C
끓는 점: 363.7 · 363.7±17.0 °C(Predicted)
밀도: 1.177 · 1.177±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 4.7 · 4.70±0.10(Predicted)
색상: 라이트 베이지부터 라이트 브라운까지
주요 응용: 펩타이드 합성
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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2922498590
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

개요4-(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.