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JX401

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Name

JX401

EINECS
CAS No. 349087-34-9 Density 1.17 g/cm3
Solubility Melting Point
Formula C21H25NO2S Boiling Point 537.3 °C at 760 mmHg
Molecular Weight Flash Point 278.8 °C
Transport Information UN 3077 Appearance
Safety 60-61 Risk Codes 50/53
Molecular Structure Molecular Structure of 349087-34-9 (JX401) Hazard Symbols DangerousN
Synonyms

 

JX401 Specification

This chemical is called JX401, and its systematic name is (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone. With the molecular formula of C21H25NO2S. The CAS registry number of this chemical is 349087-34-9. Additionally, its product categorie is Intracellular Signaling. 

Other characteristics of the JX401 can be summarised as followings:(1)ACD/LogP: 4.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.63; (4)ACD/LogD (pH 7.4): 4.63; (5)ACD/BCF (pH 5.5): 1933.84; (6)ACD/BCF (pH 7.4): 1933.84; (7)ACD/KOC (pH 5.5): 7834.61; (8)ACD/KOC (pH 7.4): 7834.61; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 54.84 Å2; (13)Index of Refraction: 1.611; (14)Molar Refractivity: 104.81 cm3; (15)Molar Volume: 301.6 cm3; (16)Polarizability: 41.55×10-24 cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Density: 1.17 g/cm3; (19)Flash Point: 278.8 °C; (20)Enthalpy of Vaporization: 81.42 kJ/mol; (21)Boiling Point: 537.3 °C at 760 mmHg; (22) Vapour Pressure: 1.28E-11 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:This chemical is very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Avoid releasing to the environment. Refer to special instructions / safety data sheets. In addition, this material and its container must be disposed of as hazardous waste.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(c1ccc(SC)cc1OC)N3CCC(Cc2ccccc2)CC3
2.InChI: InChI=1/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
3.InChIKey: OMGLGPKQUFSRNN-UHFFFAOYAF
4.Std. InChI: InChI=1S/C21H25NO2S/c1-24-20-15-18(25-2)8-9-19(20)21(23)22-12-10-17(11-13-22)14-16-6-4-3-5-7-16/h3-9,15,17H,10-14H2,1-2H3
5.Std. InChIKey: OMGLGPKQUFSRNN-UHFFFAOYSA-N

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