基本情報
- CAS
1300-94-3- 標準SMILES
CCCCCc1ccc(C)cc1O- InChIKey
CKGWFZQGEQJZIL-UHFFFAOYSA-N- 分子式
- C12H18O
- 平均分子量
- 178.27 g/mol
- 単同位体質量
- 178.13576519
概要
Amylmetacresol is a phenol having the structure of m-cresol substituted at the 6-position with an amyl group. It has a role as an antiseptic drug. It is functionally related to a m-cresol.
名称と識別子
- 優先名称
- Amylmetacresol
- IUPAC
- 5-methyl-2-pentylphenol
- 現地名
- 6-ペンチル-m-クレゾール
- 英語名
- Amylmetacresol
- 分子式
- C12H18O
- 分子量
- 178.27
名称と別名
Amylmetacresol5-Methyl-2-pentylphenol1300-94-36-Pentyl-m-cresol6-Amyl-m-cresol6-n-Amyl-m-cresolamylmetacresolumPhenol, 5-methyl-2-pentyl-6-n-Pentyl-m-cresolAmilmetacresolAmyl metacresolDTXSID8046791
名称をさらに表示
5-メチル-2-ペンチルフェノール6-ペンチル-m-クレゾールアミルメタクレゾールアミルメタクレソール2-アミル-5-メチルフェノール5-メチル-2-N-ペンチルフェノールAmyleineAMYL-M-CRESOLamylmetacresoPENTYL-M-CRESOL6-pentyl-m-cresoAMYL META CRESOLAMYL(6-)-M-CRESOL
05W904P57FDTXCID6026791CHEBI:48213amilmetacresoloThroatiesRefChem:112402215-094-05-methyl-2-n-pentylphenol
データベース識別子
- CAS
1300-94-3- PubChem CID
- 14759
- DTXSID
DTXSID8046791
物性
構造計算による物性
- XLogP
- 4.4
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 4
- 重原子数
- 13
- 形式電荷
- 0
- 複雑度
- 133
実験および物理化学的性質
DrugsPharmaceuticals -> Listed in ZINC15
Solubilitynot soluble
物理化学的性質
- 融点
- 24 °C · 24°C
- 沸点
- 139 °C/15mmHg · 139°C/15mmHg(lit.)
- 比重(密度)
- 0.9414 · 0.9414 (estimate)
- 屈折率
- 1.512 to · 1.5120 to 1.5160
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- 水にほとんど溶けず、アセトンとエタノールに非常に溶けやすい (96%)。
- 酸解離定数(Pka)
- 10.55 · 10.55±0.35(Predicted)
- 外見
- Liquid
- 色
- 黄色から濃いオレンジ
- 主な用途
- 医薬品（低分子化合物）
- InChI
- InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
- InChIKey
- CKGWFZQGEQJZIL-UHFFFAOYSA-N
- SMILES
- C1(O)=CC(C)=CC=C1CCCCC
- EPAの化学物質情報
- 5 · Phenol, 5-methyl-2-pentyl- (1300-94-3)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 4 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 CategoriesAcute Tox. 4 (100%)
安全データ
- wgk
- WGK 3
- rtecs
- GP3100000
- ridadr
- UN 3145 8/PG III
- hs_code
- 2907199090
- risk_code
- 22
- 化審法
- (3)-521
- 消防法
- 危-4-3-III
- hazard_code
- Xn
- hazard_class
- 8
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Pharmacodynamics
The mixture of amylmetacresol throat lozenge medications markedly reduces the infectivity of certain infectious viruses in the throat and in cough droplets, thus reducing opportunities for person-to-person transmission. In addition, it relieves symptoms of sore throat/irritation of the throat,. Amylmetacresol is thought to inhibit the inflammatory and pain mediators that are involved in the inflammation of the mouth and throat mucous membranes, as well as the sore throat.
Mechanism of Action
The mechanism of virucidal action is not fully elucidated, however it is suggested that denaturation of external protein spikes, a pH-induced rearrangement of the tertiary structure of attachment proteins, or a selective effect on viral lipid membranes/protein–lipid interaction is responsible for this action. Amylmetacresol is an antibacterial and antiviral agent, and blocks voltage-gated Na channels in a local anesthetic-like manner.
Absorption, Distribution and ExcretionRapidly absorbed and eliminated.
用途と製造
UsesUse (kg; approx.) in Germany (2009): >50
応用分野
使用Antiseptic. Amylmetacresol is an antiseptic available in Canada over-the-counter in a number of lozenges for the treatment of sore throat and minor mouth infections,. Amylmetacresol is often combined with dichlorobenzyl alcohol and menthol in the commonly used sore throat lozenges, known as Strepsils. The acute sore throat (pharyngitis) is one of the most common conditions for which children are seen in the primary care setting. Pharyngitis is normally caused by viruses and proves benign and self-limiting. Clinically proven, over-the-counter throat lozenges offer rapid and effective relief of acute sore throat symptoms, and are increasingly important in the management of this condition.
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