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149676-40-4 分子结构
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1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonic acid dihydrate

ChemBase编号:120406
分子式:C18H28FN3O8S
平均质量:465.4936232
单一同位素质量:465.15811409
SMILES和InChIs

SMILES:
c1(c(=O)c2c(n(c1)CC)cc(N1CCN(CC1)C)c(c2)F)C(=O)O.S(=O)(=O)(O)C.O.O
Canonical SMILES:
CS(=O)(=O)O.CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F.O.O
InChI:
InChI=1S/C17H20FN3O3.CH4O3S.2H2O/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21;1-5(2,3)4;;/h8-10H,3-7H2,1-2H3,(H,23,24);1H3,(H,2,3,4);2*1H2
InChIKey:
LEULAXMUNMRLPW-UHFFFAOYSA-N

引用这个纪录

CBID:120406 http://www.chembase.cn/molecule-120406.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
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid methanesulfonic acid dihydrate
IUPAC传统名
methanesulfonic acid pefloxacin dihydrate
pefloxacin dihydrate mesylate
别名
3-Quinolinecarboxylic acid, 1-ethyl-6-fluoro-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-, monomethanesulfonate, dihydrate
Pefloxacine monomethanesulfonate dihydrate
Pefloxacinium methanesulfonate dihydrate
Pefloxacin mesylate dihydrate
Pefloxacin Mesylate Dihydrate
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid compound with methanesulfonic acid (1:1) dihydrate
CAS号
149676-40-4
EC号
274-613-9
MDL号
MFCD01685696
PubChem SID
162214759
PubChem CID
6917670

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
PubChem 6917670 external link

理论计算性质

理论计算性质

JChem
Acid pKa 5.6647615  质子受体
质子供体 LogD (pH = 5.5) 0.72274345 
LogD (pH = 7.4) 0.16012752  Log P 0.8768126 
摩尔折射率 90.7715 cm3 极化性 32.979492 Å3
极化表面积 64.09 Å2 可自由旋转的化学键
里宾斯基五规则 true 

分子性质

分子性质

安全信息 药理学性质 产品相关信息 生物活性(PubChem)
RTECS编号
VB2002200 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
22-36 expand 查看数据来源
安全公开号
26 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
H319 expand 查看数据来源
GHS警示性声明
P305 + P351 + P338 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
保存温度
2-8°C expand 查看数据来源
作用靶点
Topoisomerase expand 查看数据来源
成盐信息
CH3SO3H, 2 H2O expand 查看数据来源
Mesylate expand 查看数据来源
线性分子式
C17H20FN3O3 • CH4O3S • 2H2O expand 查看数据来源

详细说明

详细说明

Sigma Aldrich Sigma Aldrich
Sigma Aldrich -  P0106 external link
Application
Pefloxacin is a synthetic broad-spectrum fluoroquinolone antibiotic that is effective against most gram-negative and gram-positive bacteria. It is used to treat gonococcal urethritis and for gram-negative-bacterial infections in the gastrointestinal system and the genitourinary tract. Pefloxacin mesylate dihydrate has been used to induce achilles tendon toxicity in rodents1. It′s cytotoxicity and uptake has been studied in primary cultures of rat hepatocytes2.
Biochem/physiol Actions
Pefloxacin inhibits the bacterial enzymes DNA gyrase and topoisomerase IV, which are needed for the transcription and replication of bacterial DNA. DNA gyrase is thought to be the primary quinolone target for gram-negative bacteria. Topoisomerase IV is thought to be the primary target in gram-positive organisms. The inhibition of the topoisomerases results in strand breakage of the bacterial chromosome, supercoiling, and resealing. Therefore, DNA replication and transcription is inhibited . Pefloxacin is an analog of norfloxacin.

参考文献

参考文献

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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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