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Diclofenac Dimer Impurity

CAT: 1596-AR-D01704-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAS Number
1609187-32-7
Synonyms
2,2'- (4,4'-bis ((2,6-dichlorophenyl) amino) -[1,1'-biphenyl]-3,3'-diyl) diacetic acid; 2, ?2'-?[ (3, ?3', ?5, ?5'-Tetrachloro[1, ?1'-?biphenyl]?-?4, ?4'-?diyl) ?diimino]?bis-benzeneacetic Acid
Molecular Formula
C28H20Cl4N2O4
Molecular Weight
590.29
API Name
Diclofenac

Chemical Information

2,2'-(((3,3',5,5'-Tetrachloro-[1,1'-biphenyl]-4,4'-diyl)bis(azanediyl))bis(2,1-phenylene))diacetic acid
CAS Number1609187-32-7
PubChem CID169438244
IUPAC Name2-[2-[4-[4-[2-(carboxymethyl)anilino]-3,5-dichlorophenyl]-2,6-dichloroanilino]phenyl]acetic acid
Molecular FormulaC28H20Cl4N2O4
Molecular Weight590.3
XLogP8.1
Topological Polar Surface Area98.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count38
Formal Charge0
Complexity719
SMILES
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)C3=CC(=C(C(=C3)Cl)NC4=CC=CC=C4CC(=O)O)Cl)Cl
InChI
InChI=1S/C28H20Cl4N2O4/c29-19-9-17(10-20(30)27(19)33-23-7-3-1-5-15(23)13-25(35)36)18-11-21(31)28(22(32)12-18)34-24-8-4-2-6-16(24)14-26(37)38/h1-12,33-34H,13-14H2,(H,35,36)(H,37,38)
InChIKey
JGUBDKQKAAKJED-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-(((3,3',5,5'-Tetrachloro-[1,1'-biphenyl]-4,4'-diyl)bis(azanediyl))bis(2,1-phenylene))diacetic acid
CAS: 1609187-32-7
CID: 169438244
Formula: C28H20Cl4N2O4
MW: 590.3
Interactive 3D Structure
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Computed Properties
PropertyValue
Molecular Weight590.3
XLogP38.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass590.014768
Monoisotopic Mass588.017718
Topological Polar Surface Area98.7 Ų
Heavy Atom Count38
Formal Charge0
Complexity719
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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