CAS 1421312-34-6 3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl ester (HCID 71244895)

名称と識別子

優先名称: 3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl ester
IUPAC: methyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
英語名: 4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylic acid methyl ester
分子式: C18H15NO4
分子量: 309.32

名称と別名

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

名称をさらに表示

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

データベース識別子

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

物性

構造計算による物性

XLogP: 4.4
極性表面積: 68.7 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 4
重原子数: 23
形式電荷: 0
複雑度: 410

物理化学的性質

沸点: 537.3 · 537.3±45.0 °C(Predicted)
比重(密度): 1.289 · 1.289±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere, 2-8°C
酸解離定数(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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用4-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.

調製方法 · 1 件

製造方法Add 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%).