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866030-33-3

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Basic Information
CAS No.: 866030-33-3
Name: Aliskiren inter-9
Article Data: 2
Molecular Structure:
Molecular Structure of 866030-33-3 (Aliskiren inter-9)
Formula: C28H46N2O5
Molecular Weight: 490.684
Synonyms: (2S,5R)-3,6-Diethoxy-2,5-dihydro-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-5-(1-methylethyl)pyrazine;Aliskiren inter-9
Density: 1.06 g/cm3
Boiling Point: 562.2 °C at 760 mmHg
Flash Point: 234.2 °C
PSA: 70.87000
LogP: 4.46330
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Specification

The (2S,5R)-3,6-Diethoxy-2,5-dihydro-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-5-(1-methylethyl)pyrazine is an organic compound with the formula C28H46N2O5. The systematic name of this chemical is pyrazine, 3,6-diethoxy-2,5-dihydro-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-5-(1-methylethyl)-, (2S,5R)-. With the CAS registry number 866030-33-3, it is also named as (2R,5S)-3,6-Diethoxy-2-isopropyl-5-{(2S)-2-[4-methoxy-3-(3-methoxypropoxy)benzyl]-3-methylbutyl}-2,5-dihydropyrazine.

Physical properties about (2S,5R)-3,6-Diethoxy-2,5-dihydro-2-[(2S)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]-5-(1-methylethyl)pyrazine are: (1)ACD/LogP: 4.71; (2)ACD/LogD (pH 5.5): 3.34; (3)ACD/LogD (pH 7.4): 4.58; (4)ACD/BCF (pH 5.5): 94.4; (5)ACD/BCF (pH 7.4): 1639.73; (6)ACD/KOC (pH 5.5): 366.34; (7)ACD/KOC (pH 7.4): 6363.2; (8)#H bond acceptors: 7; (9)#Freely Rotating Bonds: 16; (10)Polar Surface Area: 70.87 Å2; (11)Index of Refraction: 1.511; (12)Molar Refractivity: 138.06 cm3; (13)Molar Volume: 460.7 cm3; (14)Polarizability: 54.73×10-24cm3; (15)Surface Tension: 32.6 dyne/cm; (16)Density: 1.06 g/cm3; (17)Flash Point: 234.2 °C; (18)Enthalpy of Vaporization: 81.38 kJ/mol; (19)Boiling Point: 562.2 °C at 760 mmHg; (20)Vapour Pressure: 4.33E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCOC1=N[C@@H](C(=N[C@H]1C[C@H](Cc2ccc(c(c2)OCCCOC)OC)C(C)C)OCC)C(C)C
(2)InChI: InChI=1/C28H46N2O5/c1-9-33-27-23(29-28(34-10-2)26(30-27)20(5)6)18-22(19(3)4)16-21-12-13-24(32-8)25(17-21)35-15-11-14-31-7/h12-13,17,19-20,22-23,26H,9-11,14-16,18H2,1-8H3/t22-,23-,26+/m0/s1
(3)InChIKey: LOIFVBLCZZTFEX-JCYRPKCIBL
(4)Std. InChI: InChI=1S/C28H46N2O5/c1-9-33-27-23(29-28(34-10-2)26(30-27)20(5)6)18-22(19(3)4)16-21-12-13-24(32-8)25(17-21)35-15-11-14-31-7/h12-13,17,19-20,22-23,26H,9-11,14-16,18H2,1-8H3/t22-,23-,26+/m0/s1
(5)Std. InChIKey: LOIFVBLCZZTFEX-JCYRPKCISA-N