Methyl 4-((5-amino-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoate

HCID 11209537

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 107754-14-3
標準SMILES: COC(=O)c1ccc(Cc2cn(C)c3ccc(N)cc23)c(OC)c1
InChIKey: WEMIOTLFXSHMSS-UHFFFAOYSA-N
分子式: C19H20N2O3
平均分子量: 324.4 g/mol
単同位体質量: 324.1473925

名称と識別子

優先名称: Methyl 4-((5-amino-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoate
IUPAC: methyl 4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxybenzoate
英語名: 4-(5-Amino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid methyl ester
分子式: C19H20N2O3
分子量: 324.37

名称と別名

107754-14-3Methyl 4-((5-amino-1-methyl-1H-indol-3-yl)methyl)-3-methoxybenzoatemethyl 4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxybenzoate4-(5-AMINO-1-METHYL-1H-INDOL-3-YLMETHYL)-3-METHOXY-BENZOIC ACID METHYL ESTERMethyl 4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxybenzoate4-[(5-Amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-benzoic Acid Methyl EsterZafirlukast Impurity 3SCHEMBL3674759DTXSID50458890WEMIOTLFXSHMSS-UHFFFAOYSA-NHEA75414AKOS015898447

名称をさらに表示

Zafirlukast 5-Aminoindole Impurity4-(5-Amino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic a...Methyol 4-(5-Amino-1-Methyl Indol-3-yl Methyl)-3-Methoxy BenzoateBenzoic acid, 4-[(5-aMino-1-Methyl-1H-indol-3-yl)Methyl]-3-Methoxy-, Methyl ester

4-[(5-amino-1-methyl-1H-indol-3-yl)methyl]-3-methoxyBenzoic acid methyl esterAC-33641DB-305362methyl 4-(5-amino-1-methylindol-3-ylmethyl)-3-methoxybenzoatemethyl 3-methoxy-4-(1-methyl-5-amino-1H-indol-3-yl)methylbenzoatemethyl 4-(5-amino-1-methylindol -3-ylmethyl)-3-methoxybenzoatemethyl 4-(5-amino-1-methylindol-3- ylmethyl)-3-methoxybenzoateMethyl 4-((5-amino-1-methyl-1H-indol-3- yl)methyl)-3-methoxybenzoate

データベース識別子

CAS: 107754-14-3
PubChem CID: 11209537
DTXSID: DTXSID50458890

物性

構造計算による物性

XLogP: 3.1
極性表面積: 66.5 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 24
形式電荷: 0
複雑度: 444

物理化学的性質

融点: 38 °C · >38°C (dec.)
沸点: 533.777 · 533.777±50.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.21 · 1.210±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 5.131 · 5.131±0.10(predicted)
色: 非常に濃い赤から非常に濃い茶色

化学と産業

応用分野

使用Methyl 4-[(5-Amino-1-methylindol-3-yl)methyl]-3-methoxybenzoate is an intermediate used in the preparation of Zafirlukast (Z125000), a potent, selective and orally active cysteinyl leukotriene type 1 receptor antagonist.