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Aceclofenac-d4,13C2 (major)

CAT: 0572-TRC-A130402-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A130402-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1795019-63-4
Synonyms
2-[(2,6-Dichlorophenyl)-amino]benzeneacetic Acid Carboxymethyl-d4,13C2 Ester; Glycolic Acid [o-(2,6-Dichloroanilino)phenyl]acetate-d4,13C2 Ester; PR-82/3-d4,13C2; Airtal-d4,13C2; Aceclofar-d4,13C2; Falcol-d4,13C2; Gerbin-d4,13C2; Preservex-d4,13C2; Tresquim-d4,13C2; Zerodol-d4,13C2;
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Smiles
[2H]c1c([2H])c([2H])c(Nc2c(Cl)cccc2Cl)c(CC(=O)O[13CH2][13C](=O)O)c1[2H]
Molecular Formula
13C2 C14 D4 H9 Cl2 N O4
Molecular Weight
360.195
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)/i1D,2D,4D,7D,9+1,14+1
Additionnal Information
IUPAC name: 2-[2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
Shipping Conditions
Room Temperature

Chemical Information

Aceclofenac-d4,13C2 (major)
CAS Number1795019-63-4
PubChem CID71312707
IUPAC Name2-[2-[2,3,4,5-tetradeuterio-6-(2,6-dichloroanilino)phenyl]acetyl]oxyacetic acid
Molecular FormulaC16H13Cl2NO4
Molecular Weight360.2
XLogP4.3
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count23
Formal Charge0
Complexity411
SMILES
[2H]C1=C(C(=C(C(=C1[2H])CC(=O)O[13CH2][13C](=O)O)NC2=C(C=CC=C2Cl)Cl)[2H])[2H]
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)/i1D,2D,4D,7D,9+1,14+1
InChIKey
MNIPYSSQXLZQLJ-UVMBEDSSSA-N
Chemical Structure
2D Structure
2D structure of Aceclofenac-d4,13C2 (major)
CAS: 1795019-63-4
CID: 71312707
Formula: C16H13Cl2NO4
MW: 360.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.2
XLogP34.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass359.0539799
Monoisotopic Mass359.0539799
Topological Polar Surface Area75.6 Ų
Heavy Atom Count23
Formal Charge0
Complexity411
Isotope Atom Count6
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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