3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl ester

HCID 71244895CAS 1421312-34-6

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Grundinformationen

Standard-SMILES: COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O
InChIKey: WJGPMRFWBJZJOQ-UHFFFAOYSA-N
Summenformel: C18H15NO4
Durchschnittliche Molmasse: 309,3 g/mol
Monoisotopische Masse: 309,10010796

Namen und Bezeichner

Bevorzugter Name: 3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl ester
IUPAC: methyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
Englischer Name: 4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylic acid methyl ester
Summenformel: C18H15NO4
Molmasse: 309.32

Namen und Synonyme

1421312-34-6methyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl esterDTXSID801145435RefChem:502877DTXCID201577020889-216-1fg-4592 int 2MFCD304893474-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylic acid methyl esterC18H15NO4Methyl 4-hydroxy-1-methyl-7-phenoxy-isoquinoline-3-carboxylate

Weitere Namen anzeigen

Fg6347fg-4592 int 2RSYY(Roxadustat)-17Roxastat Impurity 26Roxastat intermediateRoxadustat Impurity 34

Roxadustat Impurity N3ROXA-019SCHEMBL14672080SCHEMBL31267308WJGPMRFWBJZJOQ-UHFFFAOYSA-NFg-4592/FG4592 int 21 - methyl - 4 - hydroxy - 7 - phenoxy isoquinoline - 3 - methyl formateAKOS030527895

Datenbank-Bezeichner

CAS: 1421312-34-6
PubChem CID: 71244895
DTXSID: DTXSID801145435
EC Number: 889-216-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,4
Polarare Oberfläche (TPSA): 68,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 23
Formalladung: 0
Komplexität: 410

Physikochemische Eigenschaften

Siedepunkt: 537.3 · 537.3±45.0 °C(Predicted)
Dichte: 1.289 · 1.289±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere, 2-8°C
pka: 6.24 · 6.24±0.50(Predicted)
InChI: InChI=1S/C18H15NO4/c1-11-15-10-13(23-12-6-4-3-5-7-12)8-9-14(15)17(20)16(19-11)18(21)22-2/h3-10,20H,1-2H3
InChIKey: WJGPMRFWBJZJOQ-UHFFFAOYSA-N
SMILES: C1(C)C2=C(C=CC(OC3=CC=CC=C3)=C2)C(O)=C(C(OC)=O)N=1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

Verwenden4-Hydroxy-1-methyl-7-phenoxy-methyl ester-3-isoquinolinecarboxylic Acid is used as a reagent in the preparation of Roxadustat (H948180), which is a drug used to treat anemia and chronic renal insufficiency.

Darstellung · 1 Eintrag

synthetischeAdd 25 g of glacial acetic acid solution containing methyl 1-((dimethylamino)methyl)-4-hydroxy-7-phenoxyisoquinolyl-3-carboxylate into a 1 L four-necked flask which contain 13 g Zinc powder. Then in a stirring state, add 7.5g of 5% dilute hydrochloric acid and raise the temperature to 50-60 ℃. When the raw materials in the liquid phase have basically reacted, reduce the temperature. Filter reaction solution. Rotary evaporated the filtrate obtain 4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylic acid methyl ester (purity: 96.9%, yield: 87.7%).