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1134-47-0 分子结构
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4-amino-3-(4-chlorophenyl)butanoic acid

ChemBase编号:66
分子式:C10H12ClNO2
平均质量:213.66078
单一同位素质量:213.05565631
SMILES和InChIs

SMILES:
Clc1ccc(C(CC(=O)O)CN)cc1
Canonical SMILES:
NCC(c1ccc(cc1)Cl)CC(=O)O
InChI:
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)
InChIKey:
KPYSYYIEGFHWSV-UHFFFAOYSA-N

引用这个纪录

CBID:66 http://www.chembase.cn/molecule-66.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
4-amino-3-(4-chlorophenyl)butanoic acid
IUPAC传统名
baclofen
商标名
Baclon
Kemstro
Lioresal
Lioresal Intrathecal
Nu-Baclofen
Pms-Baclofen
Lioresal, Liofen
别名
β-(Aminomethyl)-4-chloro-benzenepropanoic Acid
β-(Aminomethyl)-p-chlorohydrocinnamic Acid
β-(4-Chlorophenyl)-GABA
Ba-34647
Baclon
Clofen
4-Amino-3-(4-chlorophenyl)butanoic acid
Baclofen
(±)-β-(Aminomethyl)-4-chlorobenzenepropanoic acid
Lioresal
(±)-Baclofen
(±)-β-(Aminoethyl)-4-chlorobenzenepropanoic acid
(±)-BACLOFEN
CAS号
1134-47-0
EC号
214-486-9
MDL号
MFCD00055143
PubChem SID
160963529
46508181
24278146
PubChem CID
2284
CHEBI ID
2972
ATC码
M03BX01
CHEMBL
701
Chemspider ID
2197
DrugBank ID
DB00181
IUPHAR配体索引
1084
KEGG ID
D00241
美国药典/FDA物质标识码
H789N3FKE8
维基百科标题
Baclofen

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 3.8868947  质子受体
质子供体 LogD (pH = 5.5) -0.79014736 
LogD (pH = 7.4) -0.7832327  Log P -0.78240025 
摩尔折射率 54.8292 cm3 极化性 21.613943 Å3
极化表面积 63.32 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P -0.82  LOG S -2.48 
溶解度 7.12e-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
1 M HCl: soluble50 mg/mL expand 查看数据来源
2090 mg/L expand 查看数据来源
Water expand 查看数据来源
外观
Off-White Solid expand 查看数据来源
white to very faintly yellow solid expand 查看数据来源
熔点
207°C expand 查看数据来源
208-210°C expand 查看数据来源
疏水性(logP)
-0.62 expand 查看数据来源
1.3 expand 查看数据来源
保存条件
-20°C Freezer expand 查看数据来源
Room Temperature (15-30°C) expand 查看数据来源
保存注意事项
IRRITANT expand 查看数据来源
RTECS编号
MW5084200 expand 查看数据来源
欧盟危险性物质标志
有毒(Toxic) 有毒(Toxic) (T) expand 查看数据来源
联合国危险货物编号
2811 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
德国WGK号
3 expand 查看数据来源
联合国危险货物等级
6.1 expand 查看数据来源
联合国危险货物包装类别(PG)
3 expand 查看数据来源
III expand 查看数据来源
澳大利亚Hazchem
2X expand 查看数据来源
危险公开号
61-25-36/37/38-42/43 expand 查看数据来源
R:25-36/37/38 expand 查看数据来源
安全公开号
53-22-36/37/39-45 expand 查看数据来源
S:28-29-36/37/39-45 expand 查看数据来源
欧盟危险货物分类
T2 expand 查看数据来源
欧盟危险识别号(EUHIN)
6.1B expand 查看数据来源
美国ERG指导号
154 expand 查看数据来源
TSCA收录
false expand 查看数据来源
GHS危险品标识
GHS06 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
H301-H315-H317-H319-H334-H335-H360 expand 查看数据来源
GHS警示性声明
P201-P261-P280-P301 + P310-P305 + P351 + P338-P308 + P313 expand 查看数据来源
个人保护装置
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand 查看数据来源
RID/ADR
UN 2811 6.1/PG 3 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, intrathecal expand 查看数据来源
生物利用度
well absorbed expand 查看数据来源
排泄
renal (70-80%) expand 查看数据来源
半衰期
1.5 to 4 hours expand 查看数据来源
代谢
85% excreted in urine/faeces unchanged. 15% metabolised by deamination expand 查看数据来源
蛋白结合率
30% expand 查看数据来源
法定药品分级
Rx-only (US) expand 查看数据来源
妊娠期药物分类
C (US) expand 查看数据来源
美国(FDA)药品许可证
Baclofen expand 查看数据来源
相关基因信息
human ... GABBR1(2550), GABBR2(9568)rat ... Gabbr1(81657), Gabra2(29706) expand 查看数据来源
纯度
≥98% (TLC) expand 查看数据来源
95% 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

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals -  02153629 external link
White solid; mp 192-193°C.
Store tightly sealed.
Soluble in water, dilute acid and base.
DrugBank -  DB00181 external link
Item Information
Drug Groups approved
Description Baclofen is a gamma-amino-butyric acid (GABA) derivative used as a skeletal muscle relaxant. Baclofen stimulates GABA-B receptors leading to decreased frequency and amplitude of muscle spasms. It is especially useful in treating muscle spasticity associated with spinal cord injury. It appears to act primarily at the spinal cord level by inhibiting spinal polysynaptic afferent pathways and, to a lesser extent, monosynaptic afferent pathways.
Indication For the alleviation of signs and symptoms of spasticity resulting from multiple sclerosis, particularly for the relief of flexor spasms and concomitant pain, clonus, and muscular rigidity.
Pharmacology Baclofen is a muscle relaxant and antispastic. Baclofen is useful for the alleviation of signs and symptoms of spasticity resulting from multiple sclerosis, particularly for the relief of flexor spasms and concomitant pain, clonus, and muscular rigidity. Although Baclofen is an analog of the putative inhibitory neurotransmitter gamma-aminobutyric acid (GABA), there is no conclusive evidence that actions on GABA systems are involved in the production of its clinical effects. In studies with animals, Baclofen has been shown to have general CNS depressant properties as indicated by the production of sedation with tolerance, somnolence, ataxia, and respiratory and cardiovascular depression. Baclofen is rapidly and extensively absorbed and eliminated. Absorption may be dose-dependent, being reduced with increasing doses. Baclofen is excreted primarily by the kidney in unchanged form and there is relatively large intersubject variation in absorption and/or elimination.
Toxicity LD50=45 mg/kg (male mice, IV); LD50=78 mg/kg (male rat, IV)
Affected Organisms
Humans and other mammals
Biotransformation ~ 15% of the dose is metabolized in the liver, primarily by deamination. 70-80% of the dose is excreted unchanged or as metabolites in urine and the remainder is excreted in feces.
Absorption Rapidly and almost completely absorbed from the GI tract.
Half Life 2.5-4 hours
Protein Binding 30%
Elimination In a study using radiolabeled baclofen, approximately 85% of the dose was excreted unchanged in the urine and feces.
Baclofen is excreted primarily by the kidney as unchanged drug; 70 - 80% of a dose appears in the urine as unchanged drug. The remainder is excreted as unchanged drug in the feces or as metabolites in the urine and feces.
Distribution * 59 L
Clearance * 180 mL/min
References
Dzitoyeva S, Dimitrijevic N, Manev H: Gamma-aminobutyric acid B receptor 1 mediates behavior-impairing actions of alcohol in Drosophila: adult RNA interference and pharmacological evidence. Proc Natl Acad Sci U S A. 2003 Apr 29;100(9):5485-90. Epub 2003 Apr 11. [Pubmed]
Mezler M, Muller T, Raming K: Cloning and functional expression of GABA(B) receptors from Drosophila. Eur J Neurosci. 2001 Feb;13(3):477-86. [Pubmed]
See S, Ginzburg R: Skeletal muscle relaxants. Pharmacotherapy. 2008 Feb;28(2):207-13. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com
Sigma Aldrich -  B5399 external link
Biochem/physiol Actions
GABAB receptor agonist; skeletal muscle relaxant; antispastic agent.
Toronto Research Chemicals -  B108000 external link
Specific GABA-B receptor agonist. 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
  • Dzitoyeva S, Dimitrijevic N, Manev H: Gamma-aminobutyric acid B receptor 1 mediates behavior-impairing actions of alcohol in Drosophila: adult RNA interference and pharmacological evidence. Proc Natl Acad Sci U S A. 2003 Apr 29;100(9):5485-90. Epub 2003 Apr 11. Pubmed
  • Mezler M, Muller T, Raming K: Cloning and functional expression of GABA(B) receptors from Drosophila. Eur J Neurosci. 2001 Feb;13(3):477-86. Pubmed
  • See S, Ginzburg R: Skeletal muscle relaxants. Pharmacotherapy. 2008 Feb;28(2):207-13. Pubmed
  • Ahuja, S., et al.: Anal. Profiles Drug Subs., 14, 527 (1985)
  • Brogden, R.N., et al.: Drugs, 8,1 (1974)
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专利

专利

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