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Basic Information
CAS No.: 134480-46-9
Name: 4-[2-(heptylsulfanyl)ethyl]pyridine
Molecular Structure:
Molecular Structure of 134480-46-9 (4-[2-(heptylsulfanyl)ethyl]pyridine)
Formula: C14H23NS
Molecular Weight: 237.409
Synonyms: 4-(2-Heptylsulfanylethyl)pyridine;
Density: 0.969 g/cm3
Boiling Point: 359.2 °C at 760 mmHg
Flash Point: 171.1 °C
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Specification

The Pyridine, 4-[2-(heptylthio)ethyl]- has CAS registry number 134480-46-9. This chemical's molecular formula is C14H23NS and molecular weight is 237.40. What's more, its IUPAC name is 4-(2-Heptylsulfanylethyl)pyridine. Besides, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Pyridine, 4-[2-(heptylthio)ethyl]- are: (1)ACD/LogP: 4.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.24; (4)ACD/LogD (pH 7.4): 4.73; (5)ACD/BCF (pH 5.5): 745.3; (6)ACD/BCF (pH 7.4): 2289.87; (7)ACD/KOC (pH 5.5): 2855.88; (8)ACD/KOC (pH 7.4): 8774.46; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 38.19 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 74.32 cm3; (15)Molar Volume: 244.9 cm3; (16)Polarizability: 29.46×10-24 cm3; (17)Surface Tension: 37.7 dyne/cm; (18)Density: 0.969 g/cm3; (19)Flash Point: 171.1 °C; (20)Enthalpy of Vaporization: 58.1 kJ/mol; (21)Boiling Point: 359.2 °C at 760 mmHg; (22)Vapour Pressure: 4.99E-05 mmHg at 25 °C.

Preparation of Pyridine, 4-[2-(heptylthio)ethyl]-: this chemical is prepared by reaction of 4-Vinyl-pyridine with Heptane-1-thiol. The yield is about 49 %.

The Pyridine, 4-[2-(heptylthio)ethyl]- can be obtained by 4-Vinyl-pyridine and Heptane-1-thiol.

You can still convert the following datas into molecular structure:
(1) SMILES: S(CCc1ccncc1)CCCCCCC
(2) InChI: InChI=1/C14H23NS/c1-2-3-4-5-6-12-16-13-9-14-7-10-15-11-8-14/h7-8,10-11H,2-6,9,12-13H2,1H3
(3) InChIKey: JLRXUMNCCCPYNK-UHFFFAOYAO

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 149mg/kg (149mg/kg)   Pharmaceutical Chemistry Journal Vol. 25, Pg. 174, 1991.