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59436-75-8

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Basic Information
CAS No.: 59436-75-8
Name: (1S,4S)-2-benzyl-5-tosyl-2,5-diazabicyclo[2.2.1]heptane
Article Data: 7
Molecular Structure:
Molecular Structure of 59436-75-8 ((1S,4S)-2-benzyl-5-tosyl-2,5-diazabicyclo[2.2.1]heptane)
Formula: C19H22N2O2S
Molecular Weight: 342.4552
Synonyms: 2-Benzyl-5-tosyl-2,5-diaza-bicyclo[2.2.1]heptane
Density: 1.272g/cm3
Boiling Point: 482.4 °C at 760 mmHg
Flash Point: 245.5 °C
PSA: 49.00000
LogP: 3.59900
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Specification

The 6-Benzyl-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[2.2.1]heptane with the CAS number 59436-75-8 is also called 2-Benzyl-5-tosyl-2,5-diaza-bicyclo[2.2.1]heptane. The systematic name is 2-benzyl-5-[(4-methylphenyl)sulfonyl]-2,5-diazabicyclo[2.2.1]heptane. Its molecular formula is C19H22N2O2S.

The properties of the 6-Benzyl-3-(4-methylphenyl)sulfonyl-3,6-diazabicyclo[2.2.1]heptane are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 49 Å2; (7)Index of Refraction: 1.634; (8)Molar Refractivity: 96.32 cm3; (9)Molar Volume: 269.1 cm3; (10)Polarizability: 38.18×10-24cm3; (11)Surface Tension: 52.7 dyne/cm; (12)Enthalpy of Vaporization: 74.73 kJ/mol; (13)Vapour Pressure: 1.84×10-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(N2CC3N(Cc1ccccc1)CC2C3)c4ccc(cc4)C
(2)InChI: InChI=1/C19H22N2O2S/c1-15-7-9-19(10-8-15)24(22,23)21-14-17-11-18(21)13-20(17)12-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3
(3)InChIKey: PFNVDPALEMCANG-UHFFFAOYAB