기본 정보
- 표준 SMILES
Nc1ccc(C(=O)NCCC(=O)O)cc1- InChIKey
VHAXWROFYVPXMZ-UHFFFAOYSA-N- 분자식
- C10H12N2O3
- 평균 분자량
- 208.21 g/mol
- 단동위원소 질량
- 208.08479224
개요
4-Aminobenzoyl-(beta)-alanine is an organonitrogen compound and an organooxygen compound. It is functionally related to a beta-amino acid.
이름 및 식별자
- 우선 이름
- N-(4-Aminobenzoyl)-beta-alanine
- IUPAC
- 3-[(4-aminobenzoyl)amino]propanoic acid
- 영어명
- N-(4-Aminobenzoyl)-beta-alanine
- 분자식
- C10H12N2O3
- 분자량
- 208.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
7377-08-4- PubChem CID
- 719629
- DTXSID
DTXSID30224136- ChEBI
CHEBI:174044- UNII
- AB85LJQ945
- EC Number
- 616-017-7
- Nikkaji
- J650.175C
물성
구조 계산 물성
- XLogP
- 0
- 극성 표면적
- 92.4 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 235
물리화학적 성질
- 녹는점
- 152 · 152-154 °C(lit.)
- 끓는 점
- 347.41 °C · 347.41°C (rough estimate)
- 밀도
- 1.242 · 1.2420 (rough estimate)
- 증기압
- 0 Pa · 0Pa at 20℃
- 굴절률
- 1.483 · 1.4830 (estimate)
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 용해도
- DMSO, 메탄올(약간 용해됨), 물(약간 용해됨, 가열)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 4.36 · 4.36±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C10H12N2O3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6,11H2,(H,12,15)(H,13,14)
- InChIKey
- VHAXWROFYVPXMZ-UHFFFAOYSA-N
- SMILES
- C1(C=CC(N)=CC=1)C(=O)NCCC(=O)O
- LogP
- -1.19 at · -1.19 at 25℃ and pH7.5
- 표면장력
- 71.6 mN/m · 71.6mN/m at 1g/L and 20℃
화학적 성질
white to light orange-brown crystalline powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H315 (80%): 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- HS 번호
- 2924.29.7790
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
화학 및 산업
약리 정보
응용 분야
개요N-(4-Aminobenzoyl)-beta-alanine is a molecule that was identified in the 1960s and has been used extensively for research purposes. It is a prodrug that is converted to salicylic acid in vivo. The drug has been shown to scavenge reactive oxygen species, inhibit the enzyme catalase, and protect against oxidative damage. N-(4-Aminobenzoyl)-beta-alanine also provides protection against colitis by inhibiting peroxide production and preventing oxidative damage of colon cells. This drug is orally active and may have potential clinical applications for patients with catalase deficiency or peroxide-mediated diseases such as colitis.
용도N-(4-aminobenzoyl)-β-Alanine is a metabolite of BX661A, a therapeutic agent used in the treatment of ulcerative colitis, chemotaxis and reactive oxygen species production in polymorphonuclear leukocy ctes. Inhibits lipid peroxidation in large intestinal mucosa after mesenteric ischemia/reperfusion.
공급사50 곳
관련 반응
연결된 노트
불러오는 중…