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Aceclofenac Methyl Ester

CAT: 0572-TRC-A130420-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A130420-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
139272-66-5
Synonyms
Methyl [[[2-[(2,6-Dichlorophenyl)amino]phenyl]acetyl]oxy]acetate (Methyl Ester of Aceclofenac); Methyl [[[2-[(2,6-Dichlorophenyl)amino]phenyl]acetyl]oxy]acetate; Aceclofenac Imp. D (EP); Methyl Ester of Aceclofenac; Aceclofenac Impurity D
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
COC(=O)COC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
Molecular Formula
C17 H15 Cl2 N O4
Molecular Weight
368.21
InChI
InChI=1S/C17H15Cl2NO4/c1-23-16(22)10-24-15(21)9-11-5-2-3-8-14(11)20-17-12(18)6-4-7-13(17)19/h2-8,20H,9-10H2,1H3
Additionnal Information
IUPAC name: (2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Aceclofenac methyl ester
CAS Number139272-66-5
PubChem CID46783545
IUPAC Name(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.2
XLogP4.6
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count24
Formal Charge0
Complexity425
SMILES
COC(=O)COC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl
InChI
InChI=1S/C17H15Cl2NO4/c1-23-16(22)10-24-15(21)9-11-5-2-3-8-14(11)20-17-12(18)6-4-7-13(17)19/h2-8,20H,9-10H2,1H3
InChIKey
CYRWXOBAPNKPIF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Aceclofenac methyl ester
CAS: 139272-66-5
CID: 46783545
Formula: C17H15Cl2NO4
MW: 368.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight368.2
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass367.0378133
Monoisotopic Mass367.0378133
Topological Polar Surface Area64.6 Ų
Heavy Atom Count24
Formal Charge0
Complexity425
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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