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935260-92-7

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Basic Information
CAS No.: 935260-92-7
Name: 1-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole
Molecular Structure:
Molecular Structure of 935260-92-7 (1-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole)
Formula: C29H36N4O5S
Molecular Weight: 552.68
Synonyms: Rebeprazole related compound A;1-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole;N-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl] Rabeprazole ;Rabeprazole IMpurity G
Density: 1.25 g/cm3
Boiling Point: 750.5 °C at 760 mmHg
Flash Point: 407.7 °C
PSA: 116.80000
LogP: 5.49550
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Specification

The 1-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole is an organic compound with the formula C29H36N4O5S. The systematic name of this chemical is 1H-benzimidazole, 1-[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-. With the CAS registry number 935260-92-7, it is also named as 1-{[4-(3-Methoxypropoxy)-3-methylpyridin-2-yl]methyl}-2-({[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl)-1H-benzimidazole. The product's category is Rabeprazole.

Physical properties about 1-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]-2-[[[4-(3-methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 15.29; (6)ACD/BCF (pH 7.4): 57.01; (7)ACD/KOC (pH 5.5): 167.07; (8)ACD/KOC (pH 7.4): 622.75; (9)#H bond acceptors: 9; (10)#Freely Rotating Bonds: 15; (11)Polar Surface Area: 116.8 Å2; (12)Index of Refraction: 1.608; (13)Molar Refractivity: 152.71 cm3; (14)Molar Volume: 441.1 cm3; (15)Polarizability: 60.54×10-24cm3; (16)Surface Tension: 47.8 dyne/cm; (17)Density: 1.25 g/cm3; (18)Flash Point: 407.7 °C; (19)Enthalpy of Vaporization: 109.38 kJ/mol; (20)Boiling Point: 750.5 °C at 760 mmHg; (21)Vapour Pressure: 2.1E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(ccnc1Cn2c3ccccc3nc2S(=O)Cc4c(c(ccn4)OCCCOC)C)OCCCOC
(2)InChI: InChI=1/C29H36N4O5S/c1-21-24(30-13-11-27(21)37-17-7-15-35-3)19-33-26-10-6-5-9-23(26)32-29(33)39(34)20-25-22(2)28(12-14-31-25)38-18-8-16-36-4/h5-6,9-14H,7-8,15-20H2,1-4H3
(3)InChIKey: GPEBYGLKBPIFHI-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C29H36N4O5S/c1-21-24(30-13-11-27(21)37-17-7-15-35-3)19-33-26-10-6-5-9-23(26)32-29(33)39(34)20-25-22(2)28(12-14-31-25)38-18-8-16-36-4/h5-6,9-14H,7-8,15-20H2,1-4H3
(5)Std. InChIKey: GPEBYGLKBPIFHI-UHFFFAOYSA-N