CAS 89796-99-6|aceclofenac|2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid|2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acid|Aceclofenac|Preservex|2-[(2,6-Dichloropheny...

基本信息

化学结构

分子式

C₁₆H₁₃Cl₂NO₄

分子量

354.18472

精确质量

353.02216326

电荷

InChI

InChI=1S/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

InChIKey

MNIPYSSQXLZQLJ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

Isomeric Smiles

N(c1c(Cl)cccc1Cl)c1c(CC(=O)OCC(=O)O)cccc1

计算属性

JChem

Acid pKa

3.4446704

质子受体

质子供体

LogD (pH = 5.5)

1.8380795

LogD (pH = 7.4)

0.49170047

Log P

3.8828866

摩尔折射率

86.3151

极化性

33.552105

极化表面积

75.63

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC传统名

aceclofenac 2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

IUPAC标准名

2-[(2-{2-[(2,6-dichlorophenyl)amino]phenyl}acetyl)oxy]acetic acid

别名

2-(2-(2-((2,6-dichlorophenyl)amino)phenyl)acetoxy)acetic acidAceclofenacPreservex2-[(2,6-Dichlorophenyl)amino]benzeneacetic acid carboxymethyl ester;PR-82/3ZerodolGlycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate EsterTresquimGerbinAceclofarAirtalFalcol2-[(2,6-Dichlorophenyl)-amino]benzeneacetic Acid Carboxymethyl EsterAceclofenac

名称和标识

数据登录号

CAS号

MDL号

PubChem SID

PubChem CID

数据登录号

化合物性质

产品相关信息

Empirical Formula (Hill Notation)

C16H13Cl2NO4

纯度

≥98% (HPLC)

质检报告

下载链接

应用领域

Antiinflammatory agent

Analgesic

安全信息

急性毒性（口服，皮肤接触，吸入），类别1,2,3

药理学性质

Prostaglandin-Antagonist-E2

Cyclooxygenase-Inhibitor-1

Cyclooxygenase-Inhibitor-2

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

Sigma Aldrich

A8861

Biochem/physiol Actions
Non-steroidal, anti-inflammatory drug (NSAID), with selectivity for COX-2 over COX-1.

TRC

A130400

Aceclofenac is an anti-inflammatory and analgesic drug.

描述信息

参考文献

PubChem文献

数据源提供

• Ballesteros, R., et al.: Clin. Trials J., 27, 12 (1990)

• Yscla, A., et al.: Drugs Exp. Clin. Res., 14, 491 (1988)

• Ger. Pat., 1969, 1 815 802; CA, 72, 12385d, (synth)

• Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, DEO600

• Spanish Pat., 1984, 520 813; CA, 104, 88301, (Aceclofenac)

• Tamura, Y. et al., Chem. Pharm. Bull., 1984, 32, 1995, (synth)

• Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 3010, (synonyms)

• Adeyeye, C.M. et al., Anal. Profiles Drug Subst., 1990, 19, 123, (rev)

• Castellari, C. et al., Acta Cryst. C, 1994, 50, 1723; 1997, 53, 794-797, (cryst struct)

• Hanses, A. et al., Arch. Pharm. (Weinheim, Ger.), 1995, 328, 257, (hplc)

• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 12; 31

• Dooley, M. et al., Drugs, 2001, 61, 1351-1378, (rev)

• Todd, P.A. et al., Drugs, 1988, 35, 244, (rev)

• Menasse-Gdynia, R. et al., Experientia, 1973, 29, 450, (pharmacol)

• Kracmar, J. et al., Pharmazie, 1976, 31, 614, (uv)

• McNeely, W. et al., Drugs, 1999, 57, 991-1003, (rev)

• Sallman, A.R. et al., Am. J. Med., 1986, 80, 1, (revs)

• Brogden, R.N. et al., Drugs, 1996, 52, 113, (Aceclofenac, rev, pharmacol)

• Grau, M. et al., Arzneim.-Forsch., 1991, 41, 1265, (Aceclofenac, rev)

参考文献

生物活性

PubChem BioAssay

生物活性