Methyl 3-amino-4-methylbenzoate (HCID 337778)

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 물성

XLogP: 0.7
극성 표면적: 52.3 Å²
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

GHS 분류

GHS Classification · 4건

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 · 2건

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 · 1건

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)