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78-44-4 分子结构
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2-methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate

ChemBase编号:278
分子式:C12H24N2O4
平均质量:260.32996
单一同位素质量:260.17360726
SMILES和InChIs

SMILES:
O(CC(CCC)(COC(=O)N)C)C(=O)NC(C)C
Canonical SMILES:
CCCC(COC(=O)N)(COC(=O)NC(C)C)C
InChI:
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
InChIKey:
OFZCIYFFPZCNJE-UHFFFAOYSA-N

引用这个纪录

CBID:278 http://www.chembase.cn/molecule-278.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-methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate
2-[(carbamoyloxy)methyl]-2-methylpentyl N-(propan-2-yl)carbamate
IUPAC传统名
2-{[(isopropylcarbamoyl)oxy]methyl}-2-methylpentyl carbamate
carisoprodol
商标名
Artifar
Caridolin
Chinchen
Fibrosona
Flexagilt
Flexagit
Flexidon
Listaflex
Meprodat
Muslax
Neotica
Scutamil-C
Skutamil
Soma
Carisoma
Mioartrina
Miolisodal
Mioratrina
Flexartal
Atonalyt
Nospasm
Relasom
Somanil
Apesan
Arusal
Flexal
Mioril
Sanoma
别名
Isoprothane
Isoprotane
Isomeprobamate
Carisoprodatum
Carisoprodate
Carisoprodol
1-Methylethyl)carbamic acid 2-[[(aminocarbonyl)oxy]-methyl]-2-methylpentyl ester
Carisoprodol
N-(1-Methylethyl)carbamic Acid 2-[[(Aminocarbonyl)oxy]methyl]-2-methylpentyl Ester
Domarax
N-Isopropyl-2-methyl-2-propyl-1,3-propanediol Dicarbamate
Flexal
NIH 10966
NSC 172124
Somalgit
Stialgin
2-methyl-2-({[(propan-2-yl)carbamoyl]oxy}methyl)pentyl carbamate
Sanoma
CAS号
78-44-4
EC号
201-118-7
MDL号
MFCD00057661
PubChem SID
46506377
24278083
160963741
PubChem CID
2576
CHEBI ID
3419
ATC码
M03BA02
CHEMBL
1233
Chemspider ID
2478
DrugBank ID
DB00395
KEGG ID
D00768
美国药典/FDA物质标识码
21925K482H
维基百科标题
Carisoprodol
Medline Plus
a682578

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 15.057489  质子受体
质子供体 LogD (pH = 5.5) 1.9243119 
LogD (pH = 7.4) 1.9243119  Log P 1.9243119 
摩尔折射率 67.1008 cm3 极化性 26.694498 Å3
极化表面积 90.65 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 1.76  LOG S -2.52 
溶解度 7.92e-01 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
0.3 mg/ml expand 查看数据来源
Chloroform expand 查看数据来源
DMSO expand 查看数据来源
ethanol: soluble expand 查看数据来源
外观
Off-White Low Melting Solid expand 查看数据来源
熔点
90-94°C expand 查看数据来源
疏水性(logP)
2.1 expand 查看数据来源
2.341 expand 查看数据来源
保存条件
-20°C expand 查看数据来源
Refrigerator expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
RTECS编号
FB3325000 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
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 expand 查看数据来源
R:22-36/37/38 expand 查看数据来源
安全公开号
36 expand 查看数据来源
S:25-26-36/37/39 expand 查看数据来源
GHS危险品标识
GHS07 expand 查看数据来源
GHS警示词
Warning expand 查看数据来源
GHS危险声明
H302 expand 查看数据来源
个人保护装置
dust mask type N95 (US), Eyeshields, Gloves expand 查看数据来源
毒品管制信息
USDEA Schedule IV 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
Oral expand 查看数据来源
排泄
Renal expand 查看数据来源
半衰期
2 hours expand 查看数据来源
代谢
Hepatic (CYP2C19-mediated) expand 查看数据来源
蛋白结合率
60% expand 查看数据来源
法定药品分级
Schedule IV (US) expand 查看数据来源
妊娠期药物分类
C 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
下载链接 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia TRC TRC Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich
DrugBank -  DB00395 external link
Item Information
Drug Groups approved
Description A centrally acting skeletal muscle relaxant whose mechanism of action is not completely understood but may be related to its sedative actions. 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, p1202)
Indication For the relief of discomfort associated with acute, painful, musculoskeletal conditions.
Pharmacology Carisoprodol is used as a skeletal muscle relaxant. One of its metabolites, meprobamate, is available as an anxiolytic agent.
Toxicity Symptoms of overdose include drowsiness, giddiness, nausea, indigestion, or rash. Other adverse effects attributed to therapeutic use of carisoprodol include dizziness, irritability, insomnia, diplopia, temporary loss of vision, ataxia, weakness, headache, and dysarthria. Non-CNS adverse effects include gastrointestinal complaints, tachycardia, and postural hypotension. Patients sensitive to sulfites or tartrazine may experience wheezing, allergic rashes including erythema multiforme, or anaphylaxis after using some preparations of carisoprodol which contain such additives
Affected Organisms
Humans and other mammals
Biotransformation Hepatic. Metabolized in the liver via the cytochrome P450 oxidase isozyme CYP2C19.
Half Life 8 hours
Protein Binding 60%
Elimination Carisoprodol is eliminated by both renal and non-renal routes.
Clearance * oral cl=0.772 L/hour/kg [Women]
* oral cl=0.38 L/hour/kg [Men]
References
Toth PP, Urtis J: Commonly used muscle relaxant therapies for acute low back pain: a review of carisoprodol, cyclobenzaprine hydrochloride, and metaxalone. Clin Ther. 2004 Sep;26(9):1355-67. [Pubmed]
Chou R, Peterson K, Helfand M: Comparative efficacy and safety of skeletal muscle relaxants for spasticity and musculoskeletal conditions: a systematic review. J Pain Symptom Manage. 2004 Aug;28(2):140-75. [Pubmed]
Littrell RA, Hayes LR, Stillner V: Carisoprodol (Soma): a new and cautious perspective on an old agent. South Med J. 1993 Jul;86(7):753-6. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com
Toronto Research Chemicals -  C183580 external link
Muscle relaxant (skeletal).
Selleck Chemicals -  S2049 external link
Research Area: Neurological Disease
Biological Activity:
Sigma Aldrich -  C8759 external link
Biochem/physiol Actions
Metabolite of meprobamate that is a skeletal muscle relaxant, reduces muscle spasm by depression of brainstem neurons.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C8759.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Musso, D., et al.: J. Med. Chem. 46, 399 (2003)
  • Newman, P., et al.: Eur. J. Clin. Pharm., 23, 31 (1982).
  • Toth PP, Urtis J: Commonly used muscle relaxant therapies for acute low back pain: a review of carisoprodol, cyclobenzaprine hydrochloride, and metaxalone. Clin Ther. 2004 Sep;26(9):1355-67. Pubmed
  • Chou R, Peterson K, Helfand M: Comparative efficacy and safety of skeletal muscle relaxants for spasticity and musculoskeletal conditions: a systematic review. J Pain Symptom Manage. 2004 Aug;28(2):140-75. Pubmed
  • Littrell RA, Hayes LR, Stillner V: Carisoprodol (Soma): a new and cautious perspective on an old agent. South Med J. 1993 Jul;86(7):753-6. Pubmed
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