Actarit

HCID 2018CAS 18699-02-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
분자식: C10H11NO3
평균 분자량: 193.2 g/mol
단동위원소 질량: 193.07389321

개요

Actarit is an anilide and a member of acetamides.

이름 및 식별자

우선 이름: Actarit
IUPAC: 2-(4-acetamidophenyl)acetic acid
영어명: Actarit
분자식: C10H11NO3
분자량: 193.2

이름 및 동의어

actarit18699-02-04-Acetylaminophenylacetic acidOrcl(p-Acetamidophenyl)acetic acid4-(Acetylamino)benzeneacetic acidActaritumMS-932Mirabegron (m9)DTXSID0020020YM-340790NSC-170317

이름 더 보기

ms932MoverFAM79ATPRG1LAke himAktalinMirabegron M9Protein FAM79A

HW5B6351RZDTXCID2020RefChem:552888242-511-32-(4-acetamidophenyl)acetic acid[4-(acetylamino)phenyl]acetic acidBenzeneacetic acid, 4-(acetylamino)-4-Acetamidophenylacetic acid

데이터베이스 식별자

CAS: 18699-02-0
PubChem CID: 2018
DTXSID: DTXSID0020020
ChEMBL: CHEMBL1885632
ChEBI: CHEBI:31173
UNII: HW5B6351RZ
EC Number: 242-511-3
Nikkaji: J70.929H

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 219

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Metabolite of Mirabegron

Solubility>29 [ug/mL] (The mean of the results at pH 7.4)

Collision Cross Section143.5 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0020020]

물리화학적 성질

녹는점: 173 · 173-175°C
끓는 점: 449.1 · 449.1±28.0 °C(Predicted)
밀도: 1.288 · 1.288±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO, 에탄올, 메탄올 에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 4.34 · 4.34±0.10(Predicted)
색상: 흰색에서 황백색까지
Merck: 14 · 14,133

화학적 성질

Crystalline Solid

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

rtecs: CY1542000
독성: LD50 in male, female mice, male, female rats (mg/kg): 1.06, 1.30, 1.95, 2.03 i.p.; 5.68, 5.48, 5.48, 6.12 s.c.; 15.3, 14.7, 14.8, 15.4 orally (Toshida)
HS 번호: 29163990
safety_code: 24/25

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationDrugs that are used to treat RHEUMATOID ARTHRITIS.

응용 분야 · 2건

개요Actarit is an orally administered disease-modifying antirheumatic drug launched in Japan. Although its structure resembles that of non-steroidal anti-inflammatory drugs, it has no effect on experimental acute inflammation and has no analgesic or antipyretic effects. Its preventative and therapeutic effects on adjuvant arthritis are mediated via modulation of production and serum level of interleukin-2 which enhances production of suppressor T-cells to the immune system, thereby, preventing development of articular lesions.

용도Antiarthritic