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| CAS No.: | 503612-47-3 |
|---|---|
| Name: | Apixaban |
| Molecular Structure: | |
 |
|
| Formula: | C25H25N5O4 |
| Molecular Weight: | 459.50 |
| Synonyms: | Apixaban |
| EINECS: | 639-684-6 |
| Density: | 1.421 g/cm3 |
| Boiling Point: | 770.468 °C at 760 mmHg |
| Flash Point: | 419.764 °C |
| Appearance: | white powder |
| PSA: | 110.76000 |
| LogP: | 3.52990 |
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Specification
The Apixaban, with the CAS registry number 503612-47-3, is also known as BMS 562247-01 and UNII-3Z9Y7UWC1J. This chemical's molecular formula is C25H25N5O4 and molecular weight is 459.504. What's more, both its IUPAC name and systematic name are the same which is called 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide. This chemical's classification codes is Anticoagulant, Antithrombotic.
Physical properties about this chemical are: (1)ACD/LogP: 4.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 56; (8)ACD/KOC (pH 7.4): 56; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 110.76 Å2; (13)Index of Refraction: 1.705; (14)Molar Refractivity: 125.616 cm3; (15)Molar Volume: 323.368 cm3; (16)Surface Tension: 60.964 dyne/cm; (17)Density: 1.421 g/cm3; (18)Flash Point: 419.764 °C; (19)Enthalpy of Vaporization: 112.164 kJ/mol; (20)Boiling Point: 770.468 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
(2)InChI: InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
(3)InChIKey: QNZCBYKSOIHPEH-UHFFFAOYSA-N
