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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 77
実験および物理化学的性質
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)
- 外見
- 粉
- 色
- オフホワイトからペールイエロー
- InChI
- InChI=1S/C7H9NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H,5,8H2
- InChIKey
- RQJDUEKERVZLLU-UHFFFAOYSA-N
- SMILES
- C1(O)=CC=C(CN)C=C1
- LogP
- 0.35 · 0.350 (est)
- CAS データベース
- 696 · 696-60-6(CAS DataBase Reference)
化学的性質
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
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
安全データ
- wgk
- 3
- ridadr
- 2735
- hs_code
- 29214990
- risk_code
- 34-36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39-24/25
- hazard_class
- IRRITANT, CORROSIVE
- 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
薬理情報
応用分野
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
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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