메틸3-아미노-4-메틸벤조에이트
Methyl 3-amino-4-methylbenzoate
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기본 정보
- CAS
18595-18-1- 표준 SMILES
COC(=O)c1ccc(C)c(N)c1- InChIKey
YEPWCJHMSVABPQ-UHFFFAOYSA-N- 분자식
- C9H11NO2
- 평균 분자량
- 165.19 g/mol
- 단동위원소 질량
- 165.07897859
개요
Methyl 3-amino-4-methylbenzoate is a benzoate ester.
이름 및 식별자
- 우선 이름
- Methyl 3-amino-4-methylbenzoate
- IUPAC
- methyl 3-amino-4-methylbenzoate
- 현지명
- 메틸3-아미노-4-메틸벤조에이트
- 영어명
- Methyl 3-amino-4-methylbenzoate
- 분자식
- C9H11NO2
- 분자량
- 165.19
이름 및 동의어
Methyl 3-amino-4-methylbenzoate18595-18-1Benzoic acid, 3-amino-4-methyl-, methyl ester3-Amino-4-methylbenzoic Acid Methyl EsterCUK1YN8P3CUNII-CUK1YN8P3CYEPWCJHMSVABPQ-UHFFFAOYSA-EC 606-067-8NSC 356832NSC-356832DTXSID90320269NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY B [EP IMPURITY]
이름 더 보기
메틸3-아미노-4-메틸벤조에이트NILOTINIB RELATED COMPOUND BAKOS BB-30923-Amino-p-toluicCompound Fr13901Methyl 3-amino-4-metNilotinib Impurity 25LABOTEST-BB LT00848257Nilotinib EP Impurity B3-Amino-4-Methylbenzoate
NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY B (EP IMPURITY)RefChem:157443DTXCID80271392606-067-8InChI=1/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3Methyl 3-Amino-4-Methyl-BenzoateMFCD00025206Methyl 3-amino-p-toluate
데이터베이스 식별자
- CAS
18595-18-1- PubChem CID
- 337778
- DTXSID
DTXSID90320269- ChEBI
CHEBI:194906- UNII
- CUK1YN8P3C
- EC Number
- 606-067-8
- Nikkaji
- J82.779G
물성
구조 계산 물성보충 중
- XLogP
- 0.7
- 극성 표면적
- 52.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 170
물리화학적 성질
- 녹는점
- 113 · 113-117 °C(lit.)
- 끓는 점
- 296.3 · 296.3±20.0 °C(Predicted)
- 밀도
- 1.132 · 1.132±0.06 g/cm3(Predicted)
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 3.31 · 3.31±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 흰색에서 크림색으로
- BRN
- 2088611 · 2088611
- InChI
- InChI=1S/C9H11NO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
- InChIKey
- YEPWCJHMSVABPQ-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(C)C(N)=C1
- LogP
- 1.7 at · 1.7 at 22℃ and pH7
화학적 성질
Beige powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationStatus: Active Update: 28-03-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7542
Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)
안전 데이터
- wgk
- 3
- HS 번호
- 29224999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Methyl 3-amino-4-methylbenzoate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.
용도Methyl 3-Amino-4-methylbenzoate is used as a reagent in the synthesis of perfluoroalkylated indoles which are very useful in drug development. It was also used in the preparation of 4-(pyrimidin-2-ylamino) benzamide derivatives which are designed as inhibitors of hedgehog signalling pathway (target of cancer treatment).
제조 방법
Synthesis of Methyl 3-amino-4-methylbenzoate: Nitro ester Methyl 4-methyl-3-nitrobenzoate (80 g, 0.410 mol) was subjected to hydrogenation in a Parr shaker in MeOH using Raney Ni as the catalyst (5 g, 20 mol %) at 50 psi for 8 hours. The catalyst was filtered off, washed thoroughly with MeOH and the combined filtrates concentrated under reduced pressure to furnish a yellow solid (65.0 g). Yield : 96% Mp : 114-5°C (lit.14 Mp 116°C)
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