4-(アミノメチル)フェノール

4-Hydroxybenzylamine

HCID 97472CAS 696-60-6

基本情報

標準SMILES
NCc1ccc(O)cc1
InChIKey
RQJDUEKERVZLLU-UHFFFAOYSA-N
分子式
C7H9NO
平均分子量
123.15 g/mol
単同位体質量
123.06841391

概要

4-Hydroxybenzylamine is an aromatic amine.

名称と識別子

優先名称
4-Hydroxybenzylamine
IUPAC
4-(aminomethyl)phenol
現地名
4-(アミノメチル)フェノール
英語名
4-Hydroxybenzylamine
分子式
C7H9NO
分子量
123.15

名称と別名

4-Hydroxybenzylamine4-(aminomethyl)phenol696-60-6para-HydroxybenzylaminePhenol, 4-(aminomethyl)-NSC-1257207J7F85B7BIDTXSID00219872RefChem:99287DTXCID50142363671-027-94-Aminomethyl-phenol
名称をさらに表示
4-(アミノメチル)フェノール4-ヒドロキシベンジルアミン4-ヒドロキシベンジルアミン臭化水素酸塩4-ヒドロキシベンゼンメタンアミンAI320348AI3 20348AI3-20348NSC 125720RARECHEM AL BW 0048Bisoprolol Impurity 26
4-hydroxybenzyl amineMFCD008704994-(Aminomethyl)-Phenol4-HOBAp-hydroxybenzylamineP-(AMINOMETHYL)PHENOSCHEMBL63123CHEMBL202519

データベース識別子

CAS
696-60-6
PubChem CID
97472
DTXSID
DTXSID00219872
ChEMBL
CHEMBL202519
ChEBI
CHEBI:173335
UNII
7J7F85B7BI
EC Number
671-027-9
Nikkaji
J765.581I

物性

構造計算による物性

XLogP
0
極性表面積
46.3 Ų
水素結合供与体数
2
水素結合受容体数
2
回転可能結合数
1
重原子数
9

実験および物理化学的性質

Melting Point114 - 115 °C
Physical DescriptionSolid

物理化学的性質

融点
123 · 123-128 °C
沸点
262.4 · 262.4±15.0 °C(Predicted)
比重(密度)
1.141 · 1.141±0.06 g/cm3(Predicted)
貯蔵温度
2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性
DMSO(微量)、水(微量、加温)
酸解離定数(Pka)
8.93 · 8.93±0.26(Predicted)
化学的性質 · 1 件

化学的特性4-Hydroxybenzylamine, also known as tyramine and p-hydroxyphenethylamine, is a white or off-white or light green solid. Tyramine, a compound originally isolated from ergot alkaloids and decomposed animal tissues, is an important synthetic drug intermediate.

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 48 reports by companies from 10 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
ridadr
2735
hs_code
29214990
risk_code
34-36/37/38
hazard_code
Xi
hazard_note
Irritant

化学と産業

薬理情報

Cellular LocationsCytoplasm
応用分野 · 2 件

説明4-HOBA is an isomer of the isoketal scavenger 2-HOBA that has reduced efficacy as an isoketal scavenger. Unlike 2-HOBA, 4-HOBA has no effect on hypertension induced by angiotensin II in mice. 4-HOBA has been used as a negative control for the activity of 2-HOBA and related compounds in a mouse model of hypertension.

使用4-Hydroxybenzylamine (cas# 696-60-6) is a compound useful in organic synthesis.

調製方法 · 1 件

製造方法Synthesis of 4-Hydroxybenzylamine:Ammonia is passed into 500 ml of ethanol at 10° C. until saturation is reached, 122.1 g=1 mole of p-hydroxybenzaldehyde, 20 g of Raney nickel and 0.1 ml of concentrated sulfuric acid are added and the mixture is stirred in an autoclave for 6 hours at room temperature and under a hydrogen pressure of 100 atmospheres. After releasing the pressure, the catalyst is filtered off and the filtrate is boiled up with active charcoal, filtered and concentrated. The residue is recrystallized from a mixture of ethanol and ether. This gives 104 g (85% of theory), melting point: 104° C.Literature source US04391805

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関連反応

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