3-methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline

HCID 45480181CAS 958245-18-6

기본 정보

표준 SMILES: COc1cc(N)ccc1-n1cnc(C)c1
InChIKey: JLIBQHGPJWSTQL-UHFFFAOYSA-N
분자식: C11H13N3O
평균 분자량: 203.24 g/mol
단동위원소 질량: 203.10586204

이름 및 식별자

우선 이름: 3-methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline
IUPAC: 3-methoxy-4-(4-methylimidazol-1-yl)aniline
영어명: 3-methoxy-4-(4-methylimidazole)benzenamine
분자식: C11H13N3O
분자량: 203.24

이름 및 동의어

3-methoxy-4-(4-methyl-1H-imidazol-1-yl)aniline958245-18-63-methoxy-4-(4-methylimidazol-1-yl)aniline3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzenamineMFCD118704753-Methoxy-4-(4-methyl-1-imidazolyl)aniline3-Methoxy-4-(4-methylimidazole)benzenamineSCHEMBL511511Benzenamine, 3-methoxy-4-(4-methyl-1H-imidazol-1-yl)-DTXSID20670224JLIBQHGPJWSTQL-UHFFFAOYSA-NCS-B0291

이름 더 보기

AKOS016001403AS-36079SY233134DB-0806533-methoxy-4-(4-methylimidazole)benzenamine923-methoxy-4-(4-methylimidazole-1-yl)phenylamine3-methoxy-4-(4-methyl-imidazol-1-yl)phenylamineF219754

데이터베이스 식별자

CAS: 958245-18-6
PubChem CID: 45480181
DTXSID: DTXSID20670224

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 53.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 212

물리화학적 성질

끓는 점: 417.2 · 417.2±40.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C(protect from light)
산도 계수 (pKa): 6.41 · 6.41±0.61(Predicted)

안전 및 규제

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 · 1건

용도3-Methoxy-4-(4-methyl-1H-imidazol-1-yl)benzenamine is used in the synthesis of series of heterocycles as potent γ-secretase modulators (GSMs);Also, it is derived 4-Methylimidazole (M312990), which is a monomethylated imidazole that can be used as a building block in the preparation of a wide range of biologically active compounds. 4-Methylimidazole is a product which results from the interaction of reducing sugars with ammonia. 4-Methylimidazole showed convulsant activity in animals and is listed as a possible carcinogen.