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| CAS No.: | 850649-61-5 |
|---|---|
| Name: | ALOGLIPTIN(ALOGLIPTINE, ALOGLIPTINA) |
| Molecular Structure: | |
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| Formula: | C18H21N5O2 |
| Molecular Weight: | 339.397 |
| Synonyms: | 2-[[6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile;UNII-JHC049LO86;CHEMBL376359;CID11450633;2-({6-[(3r)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl}methyl)benzonitrile; |
| EINECS: | 821-899-3 |
| Density: | 1.342 g/cm3 |
| Boiling Point: | 519.238 °C at 760 mmHg |
| Flash Point: | 267.826 °C |
| Appearance: | White powder |
| Safety: | 24/25 |
| PSA: | 97.05000 |
| LogP: | 1.15978 |
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- 99170-93-1N-Methyl-2-oxazolamine
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 90221-55-92-bromo-5-methylbenzaldehyde
- 885590-99-82,3-DIFLUORO-4-IODOBENZALDEHYDE
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 926293-55-26-Bromo-2-methylpyridine-3-carboxaldehyde
- 911112-05-55-Iodo-3-(trifluoromethyl)-2-pyridinamine
- 865758-96-9
2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| With potassium hydrogencarbonate In isopropyl alcohol; acetonitrile at 60℃; for 6h; | 92.7% |
| With triethylamine In isopropyl alcohol at 65℃; for 17h; | 85% |
| With tetra-n-butylphosphonium chloride; sodium hydrogencarbonate In water; toluene at 60 - 70℃; Solvent; Temperature; | 85.7% |
- 309956-78-3
(R)-piperidin-3-ylcarbamic acid tert-butyl ester
- 865758-96-9
2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| Stage #1: 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile With (1,3,5-triaza-7-phosphaadamantan-1-ium-1-yl)butane-1-sulfonate; palladium diacetate In N,N-dimethyl-formamide for 0.0833333h; Schlenk technique; Inert atmosphere; Stage #2: (R)-piperidin-3-ylcarbamic acid tert-butyl ester With triethylamine In N,N-dimethyl-formamide at 23℃; for 2h; Schlenk technique; Inert atmosphere; Stage #3: With trifluoroacetic acid In dichloromethane; N,N-dimethyl-formamide at 23℃; for 1h; Schlenk technique; Inert atmosphere; | 92% |
- 1246610-74-1
2-[[6-[(3R)-3-tert-butoxycarbonylamino-1-piperidinyl]-3,4-dihydro-2,4-dioxo-3-methyl-1(2H)-pyrimidinyl]methyl]benzonitrile
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| With hydrogenchloride In methanol; dichloromethane; water at 0 - 5℃; for 4h; | 91% |
| With trifluoroacetic acid In methanol at 65℃; for 7h; Reagent/catalyst; Solvent; | 83% |
| With citric acid for 2h; Reagent/catalyst; Reflux; | 77.82% |
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| With pyridine; [bis(acetoxy)iodo]benzene In water; isopropyl alcohol at 20℃; for 3h; | 87% |
| With pyridine; bis-[(trifluoroacetoxy)iodo]benzene In water; isopropyl alcohol at 20℃; for 3h; Solvent; Hofmann Rearrangement; | 87.2% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 45℃; for 5.5h; | 86.5% |
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| With benzaldehyde In isopropyl alcohol at 60℃; under 675.068 Torr; for 24h; | 82% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-methyl-6-chlorouracil; 2-(bromomethyl)benzonitrile With dmap In acetonitrile at 80℃; for 6h; Green chemistry; Stage #2: 3-(R)-aminopiperidine dihydrochloride In acetonitrile for 8h; Reflux; Green chemistry; | 73% |
- 865758-96-9
2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)methyl)benzonitrile
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| Stage #1: 2-((6-chloro-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)methyl)benzonitrile; 3-(R)-piperidinyl phthalimide hydrochloride With sodium hydrogencarbonate In methanol at 100℃; for 0.75h; Stage #2: With methanol; hydrazine hydrate for 4h; Reagent/catalyst; Temperature; Reflux; Further stages; | 70% |
- 865758-95-8
2-[(6-chloro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: NaH; LiBr / dimethylformamide; tetrahydrofuran / 0.33 h / 20 °C 1.2: 72 percent / dimethylformamide; tetrahydrofuran / 0 - 35 °C 2.1: 2.7 g / NaHCO3; molecular sieves 4 Angstroem / ethanol / 4 h / 100 °C View Scheme | |
| Multi-step reaction with 2 steps 1: potassium carbonate / acetone / 50 - 60 °C 2: sodium hydrogencarbonate / methanol / 6 h / 65 - 70 °C / Molecular sieve View Scheme | |
| Multi-step reaction with 2 steps 1.1: lithium bromide; sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere 1.2: 80 °C / Inert atmosphere 2.1: sodium hydrogencarbonate / isopropyl alcohol / 2 h / 100 °C / Molecular sieve View Scheme |
- 22115-41-9
2-(bromomethyl)benzonitrile
- 850649-61-5
alogliptin
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: NaH / dimethylformamide; dimethylsulfoxide / 0.5 h / 0 °C 1.2: LiBr / dimethylformamide; 1,2-dimethoxy-ethane / 0.25 h / 0 - 20 °C 1.3: 54 percent / dimethylformamide; dimethylsulfoxide / 0 - 20 °C 2.1: NaH; LiBr / dimethylformamide; tetrahydrofuran / 0.33 h / 20 °C 2.2: 72 percent / dimethylformamide; tetrahydrofuran / 0 - 35 °C 3.1: 2.7 g / NaHCO3; molecular sieves 4 Angstroem / ethanol / 4 h / 100 °C View Scheme | |
| Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine / 1-methyl-pyrrolidin-2-one; toluene / 70 - 80 °C 2: potassium carbonate / acetone / 50 - 60 °C 3: sodium hydrogencarbonate / methanol / 6 h / 65 - 70 °C / Molecular sieve View Scheme | |
| Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 20 °C 2.1: lithium bromide; sodium hydride / N,N-dimethyl-formamide / 0.5 h / 0 °C / Inert atmosphere 2.2: 80 °C / Inert atmosphere 3.1: sodium hydrogencarbonate / isopropyl alcohol / 2 h / 100 °C / Molecular sieve View Scheme |
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Specification
The Alogliptin with CAS registry number of 850649-61-5 is also known as UNII-JHC049LO86. The IUPAC name is 2-[[6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile. In addition, the formula is C18H21N5O2 and the molecular weight is 339.39. It is used as antidiabetic agent and is also an oral antihyperglycemic agent that is a selective inhibitor of the enzyme dipeptidyl peptidase-4 (DPP-4).
Physical properties about Alogliptin are: (1)ACD/LogP: 1.62; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 7; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 93.67Å2; (10)Index of Refraction: 1.66; (11)Molar Refractivity: 93.332 cm3; (12)Molar Volume: 252.928 cm3; (13)Polarizability: 37×10-24cm3; (14)Surface Tension: 70.912 dyne/cm; (15)Density: 1.342 g/cm3; (16)Flash Point: 267.826 °C; (17)Enthalpy of Vaporization: 79.195 kJ/mol; (18)Boiling Point: 519.238 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCCC(C3)N
2. Isomeric SMILES: CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N
3. InChI: InChI=1S/C18H21N5O2/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/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
4. InChIKey: ZSBOMTDTBDDKMP-OAHLLOKOSA-N