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137403-12-4

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Basic Information
CAS No.: 137403-12-4
Name: L-694,247
Molecular Structure:
Molecular Structure of 137403-12-4 (L-694,247)
Formula: C20H21N5O3S
Molecular Weight: 411.48
Synonyms: 2-[5-[3-(4-Methylsulfonylamino)benzyl-1, 2, 4-oxadiazol-5-yl]-1H-indol-3-yl]ethanamine;
Density: 1.405 g/cm3
Boiling Point: 692.3 °C at 760 mmHg
Flash Point: 372.5 °C
Solubility: soluble in DMSO
Appearance: white solid
Safety: 24/25
PSA: 135.28000
LogP: 4.53550
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Specification

The L-694, 247, with the CAS registry number 137403-12-4, is also known as 2-[5-[3-(4-Methylsulfonylamino)benzyl-1, 2, 4-oxadiazol-5-yl]-1H-indol-3-yl]ethanamine. It belongs to the product category of Serotonin Receptor. This chemical's molecular formula is C20H21N5O3S and molecular weight is 411.48. What's more, its IUPAC name is N-[4-[[5-[3-(2-Aminoethyl)-1H-indol-5-yl]-1, 2, 4-oxadiazol-3-yl]methyl]phenyl]methanesulfonamide. In addition, it must be stored in airtight containers at 2-8 °C. During using it, you should avoid contacting with skin and eyes.

Physical properties about are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 92.85 Å2; (7)Index of Refraction: 1.677; (8)Molar Refractivity: 110.33 cm3; (9)Molar Volume: 292.7 cm3; (10)Polarizability: 43.73×10-24 cm3; (11)Surface Tension: 69.4 dyne/cm; (12)Density: 1.405 g/cm3; (13)Flash Point: 372.5 °C; (14)Enthalpy of Vaporization: 101.43 kJ/mol; (15)Boiling Point: 692.3 °C at 760 mmHg; (16)Vapour Pressure: 5.15E-19 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(Nc1ccc(cc1)Cc2nc(on2)c4ccc3ncc(c3c4)CCN)C
(2) InChI: InChI=1/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3
(3) InChIKey: HKXMQLISPYELRD-UHFFFAOYAS