4-(アミノメチル)安息香酸メチル塩酸塩

Methyl 4-(aminomethyl)benzoate hydrochloride

HCID 2729253

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基本情報

CAS: 6232-11-7
標準SMILES: COC(=O)c1ccc(CN)cc1.Cl
InChIKey: GIZCKBSSWNIUMZ-UHFFFAOYSA-N
分子式: C9H12ClNO2
平均分子量: 201.65 g/mol
単同位体質量: 201.0556563

名称と識別子

優先名称: Methyl 4-(aminomethyl)benzoate hydrochloride
IUPAC: methyl 4-(aminomethyl)benzoate;hydrochloride
現地名: 4-(アミノメチル)安息香酸メチル塩酸塩
英語名: METHYL 4-(AMINOMETHYL)BENZOATE HYDROCHLORIDE
分子式: C9H12ClNO2
分子量: 201.65

名称と別名

Methyl 4-(aminomethyl)benzoate hydrochlorideRefChem:815980806-281-36232-11-7MFCD00182671methyl 4-aminomethyl-benzoate hydrochloridemethyl 4-(aminomethyl)benzoate;hydrochloride4-(Aminomethyl)benzoic Acid Methyl Ester HydrochlorideCS-W001885DS-1571SY014877Methyl 4-(aminomethyl)-benzoate hydrochloride

名称をさらに表示

4-(アミノメチル)安息香酸メチル塩酸塩P-(アミノメチル)安息香酸メチル塩酸塩4-(アミノメチル)安息香酸メチル塩酸塩BUTTPARK 33\11-774-(Aminomethyl)benzoate hclMethyl4-(aminomethyl)benzoateHCl4-(Aminomethyl)benzoate monohydrochloride4-METHOXYCARBONYL-BENZYLAMINE HYDROCHLORIDEMethyl p-(Aminomethyl)benzoate HydrochlorideMethyl4-(Aminomethyl)benzoateHydrochloride>Methyl 4-(aMinoMethyl)benzoate hydrochloride 97%Methyl 4-(aminomethyl)benzoate hydrochloride,97%

4-Aminomethylbenzoic acid methyl ester, hydrochloride saltmethyl 4-(aminomethyl)benzoate, chlorideMethyl4-(Aminomethyl)benzoateHydrochlorideMETHYL 4-(AMINOMETHYL)BENZOATE HCLMethyl-4-(aminomethyl)benzoate hydrochloride4-carbomethoxy-be4-(Aminomethyl)benzoate hydrochlorideBenzoic acid, 4-(aminomethyl)-, methyl ester, hydrochloride

データベース識別子

CAS: 6232-11-7
PubChem CID: 2729253
DTXSID: DTXSID30977872
EC Number: 806-281-3

物性

構造計算による物性

極性表面積: 52.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 243 °C · 243 °C (dec.)(lit.)
貯蔵温度: Inert atmosphere,Room Temperature
外見: 結晶性粉末
色: 白い
InChI: InChI=1S/C9H11NO2.ClH/c1-12-9(11)8-4-2-7(6-10)3-5-8;/h2-5H,6,10H2,1H3;1H
InChIKey: GIZCKBSSWNIUMZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(CN)C=C1.[H]Cl
CAS データベース: 6232 · 6232-11-7

化学的性質

化学的特性White crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 42 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
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

使用Methyl 4-(aminomethyl)benzoate hydrochloride may be used in the preparation of methyl 4-((3-butyl-3-phenylureido)methyl)benzoate.

一般的な説明Methyl 4-(aminomethyl)benzoate hydrochloride is an amino acid ester hydrochloride. Its synthesis by esterification reaction has been reported. It plays a role during the preparation of a novel hepatitis C virus (HCV) helicase inhibitor.