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

이름 및 식별자

우선 이름: 3-Isoquinolinecarboxylic acid, 4-hydroxy-1-methyl-7-phenoxy-, methyl ester
IUPAC: methyl 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylate
영어명: 4-Hydroxy-1-methyl-7-phenoxy-3-isoquinolinecarboxylic acid methyl ester
분자식: C18H15NO4
분자량: 309.32

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4.4
극성 표면적: 68.7 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 4
무거운 원자 수: 23
형식 전하: 0
복잡도: 410

물리화학적 성질

끓는 점: 537.3 · 537.3±45.0 °C(Predicted)
밀도: 1.289 · 1.289±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere, 2-8°C
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

응용 분야

용도4-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.

제조 방법 · 1건

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%).