4-Acetamidophenylessigsure

Actarit

HCID 2018CAS 18699-02-0

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Grundinformationen

Standard-SMILES: CC(=O)Nc1ccc(CC(=O)O)cc1
InChIKey: MROJXXOCABQVEF-UHFFFAOYSA-N
Summenformel: C10H11NO3
Durchschnittliche Molmasse: 193,2 g/mol
Monoisotopische Masse: 193,07389321

Überblick

Actarit is an anilide and a member of acetamides.

Namen und Bezeichner

Bevorzugter Name: Actarit
IUPAC: 2-(4-acetamidophenyl)acetic acid
Lokaler Name: 4-Acetamidophenylessigsure
Englischer Name: Actarit
Summenformel: C10H11NO3
Molmasse: 193.2

Namen und Synonyme

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

Weitere Namen anzeigen

ms932MoverFAM79ATPRG1LAke himAktalinMirabegron M9Protein FAM79A

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 219

Experimentelle und physikochemische Eigenschaften

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]

Physikochemische Eigenschaften

Schmelzpunkt: 173 · 173-175°C
Siedepunkt: 449.1 · 449.1±28.0 °C(Predicted)
Dichte: 1.288 · 1.288±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO, Ethanol, Methanol
Aggregatzustand: Solid
pka: 4.34 · 4.34±0.10(Predicted)
Farbe: White to Off-White
Merck: 14 · 14,133
CAS Datenbank: 18699 · 18699-02-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 29163990
RTECS-Nr.: CY1542000
Toxizität: 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)
safety_code: 24/25

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationDrugs that are used to treat RHEUMATOID ARTHRITIS.

Anwendungen · 2 Einträge

BeschreibungActarit 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.

VerwendenAntiarthritic