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

概要

Methyl 3-amino-4-methylbenzoate is a benzoate ester.

名称と識別子

優先名称: Methyl 3-amino-4-methylbenzoate
IUPAC: methyl 3-amino-4-methylbenzoate
現地名: 3-アミノ-p-トルイル酸メチル
英語名: Methyl 3-amino-4-methylbenzoate
分子式: C9H11NO2
分子量: 165.19

名称と別名

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]

名称をさらに表示

3-アミノ-p-トルイル酸メチル3-アミノ-4-メチル安息香酸メチル3-アミノ-p-トルイル酸メチル3‐アミノ‐4‐メチル安息香酸メチルNILOTINIB 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

データベース識別子

CAS: 18595-18-1
PubChem CID: 337778
DTXSID: DTXSID90320269
ChEBI: CHEBI:194906
UNII: CUK1YN8P3C
EC Number: 606-067-8
Nikkaji: J82.779G

物性

構造計算による物性

XLogP: 0.7
極性表面積: 52.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 170

物理化学的性質

融点: 113 · 113-117 °C(lit.)
沸点: 296.3 · 296.3±20.0 °C(Predicted)
比重(密度): 1.132 · 1.132±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 3.31 · 3.31±0.10(Predicted)
外見: 結晶性粉末
色: ホワイト～クリーム
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
CAS データベース: 18595 · 18595-18-1(CAS DataBase Reference)

化学的性質

化学的特性Beige powder

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory InformationStatus: Active Update: 28-03-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/7542

Hazard Classes and CategoriesSkin Irrit. 2 (95.7%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明Methyl 3-amino-4-methylbenzoate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

使用Methyl 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).

調製方法 · 1 件

製造方法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)