4'-Hydroxy Diclofenac-d4

CAT: 1596-AR-D01695-02Size: 25 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D01695-02Size:25 Units

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CAS Number

254762-27-1

Synonyms

2-[2,3,4,5-tetradeuterio-6- (2,6-dichloro-4-hydroxyanilino) phenyl]acetic acid; 4'-Hydroxydiclofenac-D4

Molecular Formula

C14H7Cl2NO3D4

Molecular Weight

316.17

API Name

Diclofenac

Chemical Information

4'-Hydroxy Diclofenac-D4 (Major)

CAS Number	254762-27-1
PubChem CID	10805325
IUPAC Name	2-[2,3,4,5-tetradeuterio-6-(2,6-dichloro-4-hydroxyanilino)phenyl]acetic acid
Molecular Formula	C14H11Cl2NO3
Molecular Weight	316.2
XLogP	3.7
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	330

SMILES

[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl)[2H])[2H]

InChI

InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)/i1D,2D,3D,4D

InChIKey

KGVXVPRLBMWZLG-RHQRLBAQSA-N

Chemical Structure

2D Structure

CAS: 254762-27-1

CID: 10805325

Formula: C14H11Cl2NO3

MW: 316.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	316.2
XLogP3	3.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	315.0367056
Monoisotopic Mass	315.0367056
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	330
Isotope Atom Count	4
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-D01694-01	4'-Hydroxy Diclofenac
AR-D01693-01	Diclofenac-d4
AR-Z00969-01	4'-Hydroxy Diclofenac Sulfate
AR-D01721-01	4'-Hydroxy Diclofenac Acyl Glucuronide
AR-D01718-01	3'-Hydroxy Diclofenac
AR-D01719-01	5-Hydroxy Diclofenac
AR-D06968-01	N-Nitroso Diclofenac-d4
AR-D01722-01	Diclofenac-d4 Acyl Glucuronide
AR-N01564-01	4-Hydroxy nimesulide-d4
AR-D06924-01	5-Hydroxy Diclofenac-d5

Catalog	Name
CS-T-55794	4-Hydroxy Diclofenac-d4
TRC-H825227-5MG	4’-Hydroxy Diclofenac-D4
HY-15550S-01	4'-Hydroxy diclofenac-d4
TMID-0220-01	4'-Hydroxy Diclofenac-d4 (Major)
TRC-H825767-50MG	4’-Hydroxy Diclofenac-d4 Acyl Glucuronide
TRC-H825726-10MG	3’-Hydroxy Diclofenac-d4
CS-P-02886	4-Hydroxy-Diclofenac-d4 Acyl Glucuronide
CS-W-00199	4-Hydroxy Diclofenac
MBS6096003-01	4'-Hydroxy Diclofenac
TRC-H825225-10MG	4’-Hydroxy Diclofenac