4-Aminophenylacetic acid
기본 정보
- CAS
1197-55-3- 표준 SMILES
Nc1ccc(CC(=O)O)cc1- InChIKey
CSEWAUGPAQPMDC-UHFFFAOYSA-N- 분자식
- C8H9NO2
- 평균 분자량
- 151.16 g/mol
- 단동위원소 질량
- 151.06332853
개요
peptide mimic; structure in first source
이름 및 식별자
- 우선 이름
- 4-Aminophenylacetic acid
- IUPAC
- 2-(4-aminophenyl)acetic acid
- 영어명
- 4-Aminophenylacetic acid
- 분자식
- C8H9NO2
- 분자량
- 151.16
이름 및 동의어
4-Aminophenylacetic acid1197-55-3Benzeneacetic acid, 4-amino-P-AMINOPHENYLACETIC ACID4-Aminobenzeneacetic acidAcetic acid, (p-aminophenyl)-p-Amino-alpha-toluic acid1IED47A544NSC-7929DTXSID1061609RefChem:978634-APAA
이름 더 보기
H-4-APH-OH4-AminophenylaceticNSC 7929H-APH(4)-OH4-AMino acidp-Amino-alphAKOS BBS-00006880Desacetyl Actarit
DTXCID3033519214-828-72-(4-aminophenyl)acetic acid(4-aminophenyl)acetic acid4-Carboxymethylaniline(para-Aminophenyl)acetic acidMFCD00007916(p-Aminophenyl)acetic acid
데이터베이스 식별자
- CAS
1197-55-3- PubChem CID
- 14533
- DTXSID
DTXSID1061609- ChEMBL
CHEMBL3278327- UNII
- 1IED47A544
- EC Number
- 214-828-7
- Nikkaji
- J27.580H
물성
구조 계산 물성
- XLogP
- 0.9
- 극성 표면적
- 63.3 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 139
실험 및 물리화학적 성질
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
Physical DescriptionSolid; [Merck Index] Tan powder; [Alfa Aesar MSDS]
물리화학적 성질
- 녹는점
- 201 °C · 201 °C (dec.) (lit.)
- 끓는 점
- 273.17 °C · 273.17°C (rough estimate)
- 밀도
- 1.2023 · 1.2023 (rough estimate)
- 굴절률
- 1.5635 · 1.5635 (rough estimate)
- 인화점
- 201 °C · 201°C
- 저장 조건
- 30 °C · Store below +30°C.
- 산도 계수 (pKa)
- 1 · pK1: 3.60;pK2: 5.26 (20°C)
- 물리적 상태
- 가루
- 색상
- 밝은 노란색에서 베이지색까지
- 수용성
- 물에 매우 잘 녹습니다.
- Merck
- 14 · 14,463
- BRN
- 2208094 · 2208094
- InChI
- 1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
- InChIKey
- CSEWAUGPAQPMDC-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzeneacetic acid, 4-amino-
Benzeneacetic acid, 4-amino-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; May induce methemoglobinemia; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
독성 정보
Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AF3550000
- 독성
- mouse,LD50,intraperitoneal,3500mg/kg (3500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- HS 번호
- 29224995
- risk_code
- 36/37/38-20/21/22
화학 및 산업
용도 및 제조
UsesPeptide mimic. [ChemIDplus]
General Manufacturing InformationBenzeneacetic acid, 4-amino-: ACTIVE
응용 분야
용도4-Aminophenylacetic acid is used as a non-translocated competitive inhibitor of the epithelial peptide transporter PepT1. It can be detected using HPLC, NMR techniques.
제조 방법
p-aminophenylacetic acid is obtained by the reduction of 4-nitrophenylacetic acid. In a reactor, water, 4-nitrophenylacetic acid, and acetic acid are added. The mixture is stirred and heated to 90-95℃. Iron powder is added in portions and refluxed for 2 hours. The mixture is cooled to 40-50℃ and neutralized with sodium carbonate to pH=9, then filtered. The filtrate is further neutralized with acetic acid until pH=4, resulting in the precipitation of 4-aminophenylacetic acid. The yield is 95%.
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