CAS 129-20-4|Neo-farmadol|3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl|Ipabutona|Flogitolo|Floghene|4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione|Flegmostam|1-Phenyl-2-(p...

基本信息

化学结构

分子式

C₁₉H₂₀N₂O₃

分子量

324.3737

精确质量

324.14739251

电荷

InChI

InChI=1S/C19H20N2O3/c1-2-3-9-17-18(23)20(14-7-5-4-6-8-14)21(19(17)24)15-10-12-16(22)13-11-15/h4-8,10-13,17,22H,2-3,9H2,1H3

InChIKey

HFHZKZSRXITVMK-UHFFFAOYSA-N

Canonic Smiles

CCCCC1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1

Isomeric Smiles

O=C1N(N(C(=O)C1CCCC)c1ccccc1)c1ccc(O)cc1

计算属性

JChem

LogD (pH = 7.4)

1.83

LogD (pH = 5.5)

3.01

Log P

3.83

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

4.73

极化表面积

60.85

极化性

35.18

摩尔折射率

90.74

LOG S

-4.37

数据来源

学术数据

产品目录

数据来源

名称和标识

商标名

Neo-farmadolIpabutonaFlogitoloFlogheneFlegmostamIridilTandalgesicIdrobutazinaPoliflogilFlanarilFlogodinButapironeReumoxFlopirinaMetabolite ITelidacButanovaInfammilPortorilGenalRemazinOxyphentaminTanderilDefloginInfamilOxazolidinIsobutilOxazolioinRapostanRumapaxAradinumButafloginOxi-fenibutolOxibutolFlogorilMysiteEtrozolidinaPirabutinaTanderalReunabutalCinophen-nOxazolidin-geigyOptimalPirafloginTelidalIsobutazinaCalifornitVisubutinaButanoraTandearilTandacoteTendearilOxalidFlogalOxybutonOffitrilNeofenArtroflogButileneFrabelFlogistinFlogostopValioilCrovarilButazonicFlamaril

别名

3,5-Pyrazolidinedione, 4-butyl-1-(4-hydroxyphenyl)-2-phenyl4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedioneP-hydroxyphenylbutazoneHydroxyphenylbutazonOssifenbutazone [dcit]1-p-Hydroxyphenyl-2-phenyl-3,5-dioxo-4-N-butylpyrazolidineUsaf Ge-14OPBOxyphenbutazoneOxiphenbutazonumOxyphenobutazone1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedioneOxifenylbutazon4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedioneOxiphenbutazoneOxyphenbutazonum [inn-latin]Oxyphenylbutazone4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidineOxifenbutazona [inn-spanish]P-oxyphenylbutazoneRapostanCrovarilVisubutinaCalifornitButapironeOxyphenylbutazone1-(p-Hydroxyphenyl)-2-phenyl-4-butyl-3,5-pyrazolidinedioneOxifenylbutazonp-Hydroxyphenylbutazoneoxyphenbutazone4-Butyl-1-(p-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione4-Butyl-2-(4-hydroxyphenyl)-1-phenyl-3,5-dioxopyrazolidine4-Butyl-2-(p-hydroxyphenyl)-1-phenyl-3,5-pyrazolidinedione4-Butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedionep-OxyphenylbutazoneHydroxyphenylbutazon1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-n-butylpyrazolidine3,5-Dioxo-1-phenyl-2-(p-hydroxyphenyl)-4-N-butylpyrazolideneOxiphenbutazonumOxi-fenibutol1-Phenyl-2-(p-hydroxyphenyl)-3,5-dioxo-4-butylpyrazolidine

IUPAC标准名

4-butyl-1-(4-hydroxyphenyl)-2-phenylpyrazolidine-3,5-dione

IUPAC传统名

cinophen-N oxyphenbutazone

API名称

Oxyphenbutazone

国际非专利药品(INN)

oxyphenbutazonumoxyphenbutazoneoxifenbutazona

名称和标识

数据登录号

PubChem SID

16096668846507285170474386

PubChem CID

4641

CAS号

129-20-4

DrugBank ID

DB03585

PubMed文献链接

1916166818963985501546736896612226828358591416616860567239830131434578173096647661572862290689437920299217380595230124536617711546857700148721428758

BRENDA Ligand数据库

165883

KEGG ID

C19494

Reaxys Registry

307474

MetaboLights数据库

MTBLS2291MTBLS804MTBLS2224

BRENDA数据库

1.1.1.2133.1.1.4

专利号

WO2005107748US2008014272EP642336

BindingDB数据库

200298

CHEBI ID

CHEBI:76258

CHEMBL

CHEMBL1228

Drug Central Database

CompTox数据库

LINCS数据库

BKMS React数据库

维基百科标题

SureChEMBL数据库

KEGG DRUG Database

ACToR数据库

数据登录号

化合物性质

理化性质

溶解度

0.06 mg/mL at 30 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]

Methanol

Chloroform

疏水性(logP)

2.72 [HANSCH,C ET AL. (1995)]

外观

Light Beige Solid

熔点

109-111°C

产品相关信息

质检报告

下载链接

安全信息

MSDS下载

下载链接

保存条件

Hygroscopic, -20°C Freezer, Under Inert Atmosphere

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

DrugBank

DB03585

Drug Groups

experimental; withdrawn

Description

Oxyphenbutazone was withdrawn from the Canadian market in March 1985 due to concerns regarding bone marrow suppression.

External Links

• [Wikipedia]

TRC

O876950

Anti-inflammatory.

ChEBI

CHEBI:76258

A metabolite of phenylbutazone obtained by hydroxylation at position 4 of one of the phenyl rings. Commonly used (as its hydrate) to treat pain, swelling and stiffness associated with arthritis and gout, it was withdrawn from the market 1984 following association with blood dyscrasis and Stevens-Johnson syndrome.

描述信息

参考文献

PubChem文献

数据源提供

• Yoshida, F., et al.: J. Med. Chem., 43, 2575 (2000)

• Chen, M., ET AL.: Pharm. Res., 18, 1645 (2000)

• Davis, A., et al.: Curr. Opin. Chem. Biol., 8, 378 (2000)

• Wang, J., ET AL.: Anal. Chim. Acta, 601, 156 (2000)

参考文献

生物活性

PubChem BioAssay

生物活性