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30303-65-2 分子结构
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docosan-1-ol

ChemBase编号:514
分子式:C22H46O
平均质量:326.60004
单一同位素质量:326.35486609
SMILES和InChIs

SMILES:
OCCCCCCCCCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCCCCCCCCO
InChI:
InChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
InChIKey:
NOPFSRXAKWQILS-UHFFFAOYSA-N

引用这个纪录

CBID:514 http://www.chembase.cn/molecule-514.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
docosan-1-ol
IUPAC系统名
Docosan-1-ol
IUPAC传统名
docosanol
商标名
Abreva
别名
山嵛醇
正二十二醇
Behenyl alcohol
docosanol
Docosanol
BEHENYL ALCOHOL TECHNICAL GRADE
Behenic alcohol
Cachalot BE-22
n-Docosanol
Docosyl alcohol
Emery 3304
Loxiol VPG 1451
Abreva
1-Docosanol
BEHENYL ALCOHOL
1-Docosanol
Docosan-1-ol
CAS号
30303-65-2
661-19-8
EC号
211-546-6
MDL号
MFCD00002939
Beilstein号
1770470
PubChem SID
24867521
46508049
24850264
160963977
PubChem CID
12620
CHEBI ID
31000
ATC码
D06BB11
CHEMBL
1200453
Chemspider ID
12100
DrugBank ID
DB00632
KEGG ID
D03884
医学主题词(MeSH)
docosanol
美国药典/FDA物质标识码
9G1OE216XY
维基百科标题
Docosanol

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 16.843943  质子受体
质子供体 LogD (pH = 5.5) 8.807558 
LogD (pH = 7.4) 8.807558  Log P 8.807558 
摩尔折射率 104.9529 cm3 极化性 41.941555 Å3
极化表面积 20.23 Å2 可自由旋转的化学键 20 
里宾斯基五规则 false 
Log P 9.31  LOG S -7.22 
溶解度 1.96e-05 g/l 

分子性质

分子性质

理化性质 安全信息 药理学性质 产品相关信息 生物活性(PubChem)
熔点
65-72 °C(lit.) expand 查看数据来源
69.85°C (343K) expand 查看数据来源
70-71 °C expand 查看数据来源
沸点
179.85°C (453K) (at 29 Pa) expand 查看数据来源
180 °C/0.22 mmHg(lit.) expand 查看数据来源
分配系数
10.009 expand 查看数据来源
疏水性(logP)
9 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
RTECS编号
JR1315000 expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
nwg expand 查看数据来源
个人保护装置
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
给药途径
Topical expand 查看数据来源
法定药品分级
OTC (US) expand 查看数据来源
妊娠期药物分类
B (US) expand 查看数据来源
纯度
~98% expand 查看数据来源
≥97.0% (GC) expand 查看数据来源
80% expand 查看数据来源
95+% expand 查看数据来源
98% expand 查看数据来源
级别
purum expand 查看数据来源
TECHNICAL expand 查看数据来源
成盐信息
Free Base expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
线性分子式
CH3(CH2)21OH expand 查看数据来源

详细说明

详细说明

MP Biomedicals MP Biomedicals DrugBank DrugBank Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals -  05204154 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals -  05213459 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals -  02156476 external link
(1-Docosanol)
Purity: ∼98%
DrugBank -  DB00632 external link
Item Information
Drug Groups approved; investigational
Description Docosanol is a drug used for topical treatment for recurrent herpes simplex labialis episodes (episodes of cold sores or fever blisters). A saturated 22-carbon aliphatic alcohol, docosanol exhibits antiviral activity against many lipid enveloped viruses including herpes simplex virus (HSV). Docosanol inhibits fusion between the plasma membrane and the herpes simplex virus (HSV) envelope, thereby preventing viral entry into cells and subsequent viral replication.
Indication For the topical treatment of recurrent oral-facial herpes simplex episodes (cold sores or fever blisters).
Pharmacology Docosanol is a saturated 22-carbon aliphatic alcohol which exhibits antiviral activity against many lipid enveloped viruses including herpes simplex virus (HSV). Docosanol speeds the healing of cold sores and fever blisters on the face or lips. It also relieves the accompanying symptoms, including tingling, pain, burning, and itching. Docosanol cannot, however, prevent cold sores or fever blisters from appearing.
Toxicity Symptoms of overdose include headache, abdominal pain, increased serum lipase, nausea, dyspepsia, dizziness, and hyperbilirubinemia.
Affected Organisms
Herpes simplex virus
Absorption Topical absorption has been shown to be minimal under conditions reflecting normal clinical use.
External Links
Wikipedia
Drugs.com
Selleck Chemicals -  S1637 external link
Research Area: Infection
Biological Activity:
Docosanol is a saturated fatty alcoholused traditionally as an emollient, emulsifier, and thickener in cosmetics, nutritional supplement (as an individual entity and also as a constituent of polyicosanol). [1] It works by inhibiting fusion between the human cell plasma membrane and the herpes simplex virus (HSV) envelope, thereby preventing viral entry into cells and subsequent viral replication. Unlike other cold-sore antivirals, docosanol does not act directly on the virus, and as such it is unlikely it will produce drug resistant mutants of HSV. The ED50 of 1-docosanol is around 2.5 mg/ml for plaque inhibition and 1.7 mg/ml for inhibition of virus production for wild-type and Acv-resistant HSV-2. [2]
Sigma Aldrich -  169102 external link
包装
50 g in poly bottle

参考文献

参考文献

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  • http://en.wikipedia.org/wiki/Docosanol
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专利

专利

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互联网资源

互联网资源

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