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Repaglinide
CAS: 135062-02-1 | C27H36N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135062-02-1
Molecular Formula:
C27H36N2O4
Molecular Mass:
452.60 g/mol
Names and Synonyms:
Repaglinide
Benzoic acid, 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-
Benzoic acid, 2-ethoxy-4-[2-[[3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-, (S)-
2-Ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid
Repaglinide
AG-EE 623ZW
Prandin
NovoNorm
(S)-(+)-2-Ethoxy-4-[[[N-[1-(2-piperidinophenyl)-3-methylbutyl]amino]carbonyl]methyl]benzoic acid
AGEE 623
Novolon
Eurepa
(S)-(+)-Repaglinide
GlucoNorm
Europa 0.5
Europa 1
(S)-2-Ethoxy-4-[2-[[3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid
Enyglid
Identifiers:
SMILES:
CCOc1cc(CC(O)=N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O
InChI:
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/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
Key Properties
Melting Point
132 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.60 g/mol | CAS Common Chemistry |
| 452.5950000000003 g/mol | RDKit | |
| 452.267507632 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1OCC)CC(=O)NC(C=2C=CC=CC2N3CCCCC3)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/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 | CAS Common Chemistry |
| InChI Key | InChIKey=FAEKWTJYAYMJKF-QHCPKHFHSA-N | CAS Common Chemistry |
| Melting Point | 132 °C | CAS Common Chemistry |
| Name | Repaglinide | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.36 Ų | RDKit |
| LogP | 6.060200000000005 | RDKit |
| Molar Refractivity | 133.04010000000005 | RDKit |
