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Repaglinide EP Impurity B

CAT: 1596-AR-R01356-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-R01356-02Size:25 Units
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CAS Number
99469-99-5
Synonyms
2- (3-ethoxy-4- (ethoxycarbonyl) phenyl) acetic acid;3-Ethoxy-4- (ethoxycarbonyl) benzeneacetic Acid; [3-Ethoxy-4- (ethoxycarbonyl) phenyl]acetic Acid;4-Ethoxycarbonyl-3-ethoxyphenylacetic Acid; (Repaglinide Related Compound B)
Molecular Formula
C13H16O5
Molecular Weight
252.27
API Name
Repaglinide

Chemical Information

3-Ethoxy-4-ethoxycarbonylphenylacetic acid
CAS Number99469-99-5
PubChem CID10131212
IUPAC Name2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic acid
Molecular FormulaC13H16O5
Molecular Weight252.26
XLogP1.9
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count18
Formal Charge0
Complexity289
SMILES
CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
InChI
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
OTGSESBEJUHCES-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Ethoxy-4-ethoxycarbonylphenylacetic acid
CAS: 99469-99-5
CID: 10131212
Formula: C13H16O5
MW: 252.26
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight252.26
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass252.09977361
Monoisotopic Mass252.09977361
Topological Polar Surface Area72.8 Ų
Heavy Atom Count18
Formal Charge0
Complexity289
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