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Repaglinide Impurity 40

CAT: 1299-RM-R160766-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R160766-02Size:25 mg
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CAS Number
121167-81-5
Synonyms
1- (2- (1- (2- (4-carboxy-3-ethoxyphenyl) acetamido) -3-methylbutyl) phenyl) piperidine 1-oxide
Molecular Formula
C27H36N2O5
Molecular Weight
468.59
Target Alternative Name
Repaglinide
Product Name Synonym
1- (2- (1- (2- (4-carboxy-3-ethoxyphenyl) acetamido) -3-methylbutyl) phenyl) piperidine 1-oxide

Chemical Information

Repaglinide N-Oxide
CAS Number121167-81-5
PubChem CID169446120
IUPAC Name2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-oxidopiperidin-1-ium-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid
Molecular FormulaC27H36N2O5
Molecular Weight468.6
XLogP4.4
Topological Polar Surface Area93.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity663
SMILES
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2[N+]3(CCCCC3)[O-])C(=O)O
InChI
InChI=1S/C27H36N2O5/c1-4-34-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29(33)14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKey
TZLRUXDWYSNYRF-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Repaglinide N-Oxide
CAS: 121167-81-5
CID: 169446120
Formula: C27H36N2O5
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP34.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass468.26242225
Monoisotopic Mass468.26242225
Topological Polar Surface Area93.7 Ų
Heavy Atom Count34
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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