4-(5-아미노-1-메틸-1H-인돌-3-일메틸)-3-메톡시-벤조산메틸에스테르

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

HCID 11209537

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 107754-14-3
표준 SMILES: COC(=O)c1ccc(Cc2cn(C)c3ccc(N)cc23)c(OC)c1
InChIKey: WEMIOTLFXSHMSS-UHFFFAOYSA-N
분자식: C19H20N2O3
평균 분자량: 324.4 g/mol
단동위원소 질량: 324.1473925

이름 및 식별자

우선 이름: 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
현지명: 4-(5-아미노-1-메틸-1H-인돌-3-일메틸)-3-메톡시-벤조산메틸에스테르
영어명: 4-(5-Amino-1-methyl-1H-indol-3-ylmethyl)-3-methoxy-benzoic acid methyl ester
분자식: C19H20N2O3
분자량: 324.37

이름 및 동의어

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

이름 더 보기

4-(5-아미노-1-메틸-1H-인돌-3-일메틸)-3-메톡시-벤조산메틸에스테르Zafirlukast 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 66.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 24
형식 전하: 0
복잡도: 444

물리화학적 성질

녹는점: 38 °C · >38°C (dec.)
끓는 점: 533.777 · 533.777±50.00 °C(Press: 760.00 Torr)(predicted)
밀도: 1.21 · 1.210±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 5.131 · 5.131±0.10(predicted)
색상: 매우 어두운 빨간색에서 매우 어두운 갈색까지

화학 및 산업

응용 분야

용도Methyl 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.