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532-03-6 分子结构
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2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate

ChemBase编号:306
分子式:C11H15NO5
平均质量:241.2405
单一同位素质量:241.09502259
SMILES和InChIs

SMILES:
O(CC(O)COC(=O)N)c1c(OC)cccc1
Canonical SMILES:
COc1ccccc1OCC(COC(=O)N)O
InChI:
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)
InChIKey:
GNXFOGHNGIVQEH-UHFFFAOYSA-N

引用这个纪录

CBID:306 http://www.chembase.cn/molecule-306.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
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate
IUPAC传统名
methocarbamol
商标名
AHR 85
Avetil
Delaxin
Etroflex
Forbaxin
Glycerylguaiacolate carbamate
Glycerylguajacol-Carbamat
Guaiacol glyceryl ether carbamate
Guaiphenesin carbamate
Guaiphenesine carbamate
Lumirelax
Methocal
Metocarbamol
Metocarbamolo
Metofenia
Metofenina
Miolaxene
Miorilas
Miowas
Myolaxene
Neuraxin
Parabaxin
Perilax
Reflexyn
Relestrid
Robamol
Robaxan
Robaxin
Robaxine
Robaxon
Robinax
Romethocarb
Surquetil
Traumacut
Tresortil
别名
甲氧卡巴莫
美索巴莫
Methocarbamol
3-(2-Methoxyphenoxy)-1,2-propanediol 1-Carbamate
3-(o-Methoxyphenoxy)-2-hydroxypropyl Carbamate
AHR 85
Avetil
Delaxin
Etroflex
Lumirelax
Miolaxene
Neuraxin
Relestrid
Robinax
Guaiacol Glyceryl Ether Carbamate
Guaiacol glyceryl ether carbamate
Robaxin
Methocarbamo
2-hydroxy-3-(2-methoxyphenoxy)propyl carbamate
CAS号
532-03-6
EC号
208-524-3
MDL号
MFCD00057662
PubChem SID
160963769
24895283
46507761
PubChem CID
4107
ATC码
M03BA03
CHEMBL
1201117
Chemspider ID
3964
DrugBank ID
DB00423
KEGG ID
D00402
美国药典/FDA物质标识码
125OD7737X
维基百科标题
Methocarbamol
Medline Plus
a682579

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.595918  质子受体
质子供体 LogD (pH = 5.5) 0.44504622 
LogD (pH = 7.4) 0.44504598  Log P 0.44504622 
摩尔折射率 59.0674 cm3 极化性 23.495787 Å3
极化表面积 91.01 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.63  LOG S -1.76 
溶解度 4.21e+00 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)
溶解度
7200 mg/L expand 查看数据来源
DMSO expand 查看数据来源
Methanol expand 查看数据来源
Water (sparingly) expand 查看数据来源
外观
White Solid expand 查看数据来源
熔点
95-97°C expand 查看数据来源
疏水性(logP)
0.1 expand 查看数据来源
0.146 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
-20°C Freezer expand 查看数据来源
RTECS编号
TY8750000 expand 查看数据来源
欧盟危险性物质标志
有害性(Harmful) 有害性(Harmful) (Xn) expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
危险公开号
22-42/43 expand 查看数据来源
安全公开号
36 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS08 expand 查看数据来源
GHS警示词
Danger expand 查看数据来源
GHS危险声明
H302-H317-H334 expand 查看数据来源
GHS警示性声明
P261-P280-P342 + P311 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand 查看数据来源
给药途径
Oral, intravenous expand 查看数据来源
半衰期
1.14–1.24 hours expand 查看数据来源
代谢
Hepatic expand 查看数据来源
法定药品分级
OTC(Canada) expand 查看数据来源
Rx-only (US) expand 查看数据来源
妊娠期药物分类
x expand 查看数据来源
相关基因信息
human ... CYP1A2(1544) expand 查看数据来源
纯度
95% 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

详细说明

详细说明

DrugBank DrugBank Selleck Chemicals Selleck Chemicals Wikipedia Wikipedia TRC TRC
DrugBank -  DB00423 external link
Item Information
Drug Groups approved
Description A centrally acting muscle relaxant whose mode of action has not been established. It is used as an adjunct in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1206)
Indication For use as an adjunct to rest, physical therapy, and other measures for the relief of discomforts associated with acute, painful musculoskeletal conditions.
Pharmacology Methocarbamol is a central muscle relaxant for skeletal muscles, used to treat spasms. It is structurally related to guaifenesin. Methocarbamol's exact mechanism of causing skeletal muscle relaxation is unknown. It is thought to work centrally, perhaps by general depressant effects. It has no direct relaxant effects on striated muscle, nerve fibers, or the motor endplate. It will not directly relax contracted skeletal muscles. The drug has a secondary sedative effect.
Toxicity Symptoms of overdose include blurred vision, coma, drowsiness, low blood pressure, nausea, and seizures.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic.
Absorption Rapid. Onset of action is about 30 minutes after oral administration.
Half Life 1.14-1.24 hours
Elimination Small amounts of unchanged methocarbamol also are excreted in the urine.
Clearance * 0.2 – 0.8 L/h/kg [healthy]
References
Sica DA, Comstock TJ, Davis J, Manning L, Powell R, Melikian A, Wright G: Pharmacokinetics and protein binding of methocarbamol in renal insufficiency and normals. Eur J Clin Pharmacol. 1990;39(2):193-4. [Pubmed]
External Links
Wikipedia
RxList
PDRhealth
Drugs.com
Selleck Chemicals -  S1736 external link
Research Area: Neurological Disease
Biological Activity:
Methocarbamol(Robaxin) is a central muscle relaxant used to treat skeletal muscle spasms. It is the carbamate of guaifenesin, but does not produce guaifenesin as a metabolite, since the carbamate bond is not hydrolyzed metabolically; metabolism is by Phase I ring hydroxylation and O-demethylation, followed by Phase II conjugation. All of the major metabolites are unhydrolyzed carbamates infarction. [1]
Toronto Research Chemicals -  M225950 external link
A muscle relaxant (skeletal).

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Sica DA, Comstock TJ, Davis J, Manning L, Powell R, Melikian A, Wright G: Pharmacokinetics and protein binding of methocarbamol in renal insufficiency and normals. Eur J Clin Pharmacol. 1990;39(2):193-4. Pubmed
  • http://en.wikipedia.org/wiki/Methocarbamol
  • Topliss, J., et al.: J. Med. Chem., 22, 1238 (1979)
  • Walters, W., et al.: Drug Discov. Today., 3, 160 (1979)
  • Baldi, P., et al.: Bioinformatics, 16, 412 (1979)
  • Kouznetsov, V., et al.: J. Arch. Pharm., 337, 127 (1979)
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专利

专利

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