| CAS Number | 874908-14-2 |
| Catalog Number | AG008C84(AGN-PC-05J3IH) |
| Chemical Name | 3’-Hydroxy Repaglinide(Mixture of Diastereomers) |
| IUPAC Name | 2-ethoxy-4-[2-[[1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic acid |
| InChI | InChI=1S/C27H36N2O5/c1-4-34-25-15-19(11-12-22(25)27(32)33)16-26(31)28-23(14-18(2)3)21-9-5-6-10-24(21)29-13-7-8-20(30)17-29/h5-6,9-12,15,18,20,23,30H,4,7-8,13-14,16-17H2,1-3H3,(H,28,31)(H,32,33) |
| InChI Key | OBMAZJVHPAVADF-UHFFFAOYSA-N |
| MDL Number | MFCD16878816 |
| Molecular Formula | C27H36N2O5 |
| Molecular Weight | 468.5851 |
| SMILES | CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N3CCCC(O)C3)ccc1C(=O)O |
| Synonyms | 874908-14-2,
3'-Hydroxy Repaglinide(Mixture of Diastereomers),
hydroxyrepaglinide,
CTK8E8146,
DTXSID00675959,
AKOS030255737,
RT-008154,
FT-0670089,
3'-Hydroxy Repaglinide (Mixture of Diastereomers),
2-Ethoxy-4-[2-({1-[2-(3-hydroxypiperidin-1-yl)phenyl]-3-methylbutyl}amino)-2-oxoethyl]benzoic acid,
2-Ethoxy-4-[2-[[1-[2-(3-hydroxy-1-piperidinyl)phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoic Acid,
3'-Hydroxy Repaglinide,
(Mixture of Diastereomers)",
2-Ethoxy-4-[2-[[1-[2- phenyl]-3-methylbutyl]amino]-2-oxoethyl]benzoicAcid,
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| Complexity | 657 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 468.262g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 468.594g/mol |
| Monoisotopic Mass | 468.262g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 99.1A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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