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13409-53-5

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Basic Information
CAS No.: 13409-53-5
Name: Podilfen
Molecular Structure:
Molecular Structure of 13409-53-5 (Podilfen)
Formula: C18H23N3O2S
Molecular Weight: 345.466
Synonyms: Piperazine,1-[a-methyl-3,4-(methylenedioxy)phenethyl]-4-(4-methyl-2-thiazolyl)-(8CI);Podilfen;
Density: 1.252 g/cm3
Boiling Point: 477.8 °C at 760 mmHg
Flash Point: 242.8 °C
PSA: 66.07000
LogP: 2.93630
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    Formula: C18H23N3O2S Molecular Weight: 345.46Appearance:white crystalline powder, odorless, little bitter taste Storage:Store in cool and dry places, keep away from light Package:25kg/fiber drum;Inner package:two double plastic bags. Transportation:3

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Specification

The Podilfen, with the CAS registry number 13409-53-5, is also known as 1-[1-(1,3-Benzodioxol-5-yl)propan-2-yl]-4-(4-methyl-1,3-thiazol-2-yl)piperazine. This chemical's molecular formula is C18H23N3O2S and formula weight is 345.46. What's more, its IUPAC name is called 2-[4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]piperazin-1-yl]-4-methyl-1,3-thiazole.

Physical properties of Podilfen: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.21; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 22.14; (7)ACD/KOC (pH 5.5): 1.99; (8)ACD/KOC (pH 7.4): 221.03; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 95.83 cm3; (14)Molar Volume: 275.7 cm3; (15)Surface Tension: 53.4 dyne/cm; (16)Density: 1.252 g/cm3; (17)Flash Point: 242.8 °C; (18)Enthalpy of Vaporization: 74.18 kJ/mol; (19)Boiling Point: 477.8 °C at 760 mmHg; (20)Vapour Pressure: 2.72E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CSC(=N1)N2CCN(CC2)C(C)CC3=CC4=C(C=C3)OCO4
(2)InChI: InChI=1S/C18H23N3O2S/c1-13-11-24-18(19-13)21-7-5-20(6-8-21)14(2)9-15-3-4-16-17(10-15)23-12-22-16/h3-4,10-11,14H,5-9,12H2,1-2H3
(3)InChIKey: ZDFJACWXFWFFKY-UHFFFAOYSA-N