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Alogliptin Benzoate
CAS: 850649-62-6 | C25H27N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850649-62-6
Molecular Formula:
C25H27N5O4
Molecular Mass:
461.52 g/mol
Names and Synonyms:
Alogliptin Benzoate
Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, benzoate (1:1)
Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]-, monobenzoate
SYR 322
Alogliptin benzoate
Nesina
Identifiers:
SMILES:
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O.O=C(O)c1ccccc1
InChI:
InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 461.52 g/mol | CAS Common Chemistry |
| 461.52200000000016 g/mol | RDKit | |
| 461.206304344 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C.O=C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KEJICOXJTRHYAK-XFULWGLBSA-N | CAS Common Chemistry |
| Name | Alogliptin benzoate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 134.35 Ų | RDKit |
| LogP | 1.7792800000000006 | RDKit |
| Molar Refractivity | 129.02570000000006 | RDKit |
