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850649-62-6

Basic Information
CAS No.: 850649-62-6
Name: Alogliptin benzoate
Article Data: 31
Cas Database
Molecular Structure:
Molecular Structure of 850649-62-6 (Alogliptin benzoate)
Formula: C18H21N5O2.C7H6O2
Molecular Weight: 461.52
Synonyms: Alogliptin;2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile benzoate;6-((3R)-3-aminopiperidin-1-yl)-1-(2-cyanobenzyl)-3-methylpyrimidin-2,4(1H,3H)-dione monobenzoate;
EINECS: 691-730-4
Density: N/A
Melting Point: N/A
Boiling Point: 671.2 °C at 760 mmHg
Flash Point: 359.7 °C
Solubility: N/A
Appearance: white powder
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 134.35000
LogP: 2.54458
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Specification

The IUPAC name of Alogliptin benzoate is 2-[[6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile; benzoic acid. With the CAS registry number 850649-62-6, it is also named as Alogliptin. The product's classification code is Treatment of type 2 diabetes. Besides, it is an investigational anti-diabetic drug in the DPP-4 inhibitor class. In addition, its molecular formula is C18H21N5O2.C7H6O2 and its molecular weight is 461.52.

The other characteristics of Alogliptin benzoate can be summarized as: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 1.24; (6)ACD/BCF (pH 7.4): 1.28; (7)ACD/KOC (pH 5.5): 7.8; (8)ACD/KOC (pH 7.4): 8.07; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 97.19 Å2; (13)Flash Point: 359.7 °C; (14)Enthalpy of Vaporization: 103.6 kJ/mol; (15)Boiling Point: 671.2 °C at 760 mmHg; (16)Vapour Pressure: 6.22E-19 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1N(/C(=C\C(=O)N1C)N2CCC[C@@H](N)C2)Cc3ccccc3C#N.O=C(O)c1ccccc1
(2)InChI: InChI=1/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
(3)InChIKey: KEJICOXJTRHYAK-XFULWGLBBT
(4)Std. 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
(5)Std. InChIKey: KEJICOXJTRHYAK-XFULWGLBSA-N