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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 81811-14-5, Diclofenac deanol [who-dd], Diclofenacbeta-dimethylaminoethanol, 409q1531n0, Benzeneacetic acid, 2-((2,6-dichlorophenyl)amino)-, compd. with 2-(dimethylamino)ethanol (1:1), Ethanol, 2-(dimethylamino)-, 2-((2,6-dichlorophenyl)amino)benzeneacetate (salt)

Molecular Formula

C₁₈H₂₂Cl₂N₂O₃

Molecular Weight

385.3 g/mol

InChI Key

AINBLHPPOHIAEC-UHFFFAOYSA-N

FDA UNII

409Q1531N0

1 2D Structure

Diclofenac Deanol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(2,6-dichloroanilino)phenyl]acetic acid;2-(dimethylamino)ethanol

2.1.2 InChI

InChI=1S/C14H11Cl2NO2.C4H11NO/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-5(2)3-4-6/h1-7,17H,8H2,(H,18,19);6H,3-4H2,1-2H3

2.1.3 InChI Key

AINBLHPPOHIAEC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)CCO.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

409Q1531N0

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 81811-14-5

2. Diclofenac Deanol [who-dd]

3. Diclofenacbeta-dimethylaminoethanol

4. 409q1531n0

5. Benzeneacetic Acid, 2-((2,6-dichlorophenyl)amino)-, Compd. With 2-(dimethylamino)ethanol (1:1)

6. Ethanol, 2-(dimethylamino)-, 2-((2,6-dichlorophenyl)amino)benzeneacetate (salt)

7. 2-[2-(2,6-dichloroanilino)phenyl]acetic Acid;2-(dimethylamino)ethanol

8. Unii-409q1531n0

9. Schembl5082356

10. Q27258314

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂Cl₂N₂O₃
Molecular Weight	385.3 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	384.1007480 g/mol
Monoisotopic Mass	384.1007480 g/mol
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	333
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2