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4′-Hydroxydiclofenac

4′-Hydroxydiclofenac structure

CAS No:
64118-84-9
Formula:
C14H11Cl2NO3
Chemical Name:
4′-Hydroxydiclofenac
Synonyms:
Benzeneacetic acid,2-[(2,6-dichloro-4-hydroxyphenyl)amino]-;2-[(2,6-Dichloro-4-hydroxyphenyl)amino]benzeneacetic acid;4′-Hydroxydiclofenac
Categories:
Analytical Chemistry > Analysis Reagents

Description

Light Violet Solid

4'-hydroxydiclofenac is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac.

4′-Hydroxydiclofenac Basic Attributes

Molecular Weight：

312.15

Exact Mass：

312.15

EC Number：

200-835-2

UNII：

NJF5O599EF

DSSTox ID：

DTXSID40214326

HScode：

2922509090

Characteristics

PSA：

69.56000

XLogP3：

4.56

Appearance：

Light Violet Solid

Density：

1.5±0.1 g/cm3

Melting Point：

177-178 °C

Boiling Point：

432.7±45.0 °C at 760 mmHg

Flash Point：

2℃

Refractive Index：

1.690

Water Solubility：

Soluble in DMSO, ethanol or methanol

Storage Conditions：

−20°C

Safety Information

Hazard category：

6.1

Transport codes：

UN 2811 6.1/PG 3

wgk germany：

hazard class code：

25-37/38-41-50/53-36-20/21/22-11

safety instructions：

26-39-45-60-61-36/37-16

RTECS Number：

AG6542800

Marks：

T,N,Xn,F

Precautionary statement(s)：

P210-P261-P302 + P352 + P312-P304 + P340 + P312-P337 + P313-P403 + P235

Hazard Statements：

H225-H302 + H312 + H332-H319

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P391, P403+P233, P405, and P501|Aggregated GHS information provided by 45 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

Drug Transformations：

4'-Hydroxydiclofenac is a known transformation product of Diclofenac.

Metabolism/Metabolites：

4'-hydroxydiclofenac has known human metabolites that include (2S,3S,4S,5R)-6-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid and 2-[2-(2,6-dichloro-4-sulfooxyanilino)phenyl]acetic acid.

MeSH Entry Terms：

4'-hydroxydiclofenac

4′-Hydroxydiclofenac Use and Manufacturing

Uses

A metabolite of Diclofenac, a nonsteroidal anti-inflammatory compound and cyclooxygenase (COX) inhibitor

Use Classification：

Pharmaceuticals -> Transformation products

Computed Properties

Molecular Weight:312.1
XLogP3:3.7
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:311.0115986
Monoisotopic Mass:311.0115986
Topological Polar Surface Area:69.6
Heavy Atom Count:20
Complexity:330
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4′-Hydroxydiclofenac

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Learn More Other Chemicals

4′-Hydroxydiclofenac

SDS

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