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Empagliflozin
CAS: 864070-44-0 | C23H27ClO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
864070-44-0
Molecular Formula:
C23H27ClO7
Molecular Mass:
450.92 g/mol
Names and Synonyms:
Empagliflozin
D-Glucitol, 1,5-anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-, (1S)-
(1S)-1,5-Anhydro-1-C-[4-chloro-3-[[4-[[(3S)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-D-glucitol
Empagliflozin
BI 10773
Jardiance
Identifiers:
SMILES:
OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
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 | 450.92 g/mol | CAS Common Chemistry |
| 450.91500000000013 g/mol | RDKit | |
| 450.14453088399995 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1CC2=CC=C(OC3COCC3)C=C2)C4OC(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBWASQILIWPZMG-QZMOQZSNSA-N | CAS Common Chemistry |
| Name | Empagliflozin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.61000000000001 Ų | RDKit |
| LogP | 1.6133999999999993 | RDKit |
| Molar Refractivity | 113.27220000000003 | RDKit |
