Pyridine,4-[2-[(3,3-dimethylbutyl)thio]ethyl]- supplier

Name
4-{2-[(3,3-dimethylbutyl)sulfanyl]ethyl}pyridine
EINECS
CAS No. 134480-45-8
Density 0.977 g/cm³
Solubility
Melting Point
Formula C₁₃H₂₁NS
Boiling Point 333 °C at 760 mmHg
Molecular Weight 223.38
Flash Point 155.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-[2-(3, 3-Dimethylbutylsulfanyl)ethyl]pyridine;
PSA
LogP

Pyridine,4-[2-[(3,3-dimethylbutyl)thio]ethyl]- Specification

The Pyridine, 4-[2-[(3, 3-dimethylbutyl)thio]ethyl]- has CAS registry number 134480-45-8. This chemical's molecular formula is C₁₃H₂₁NS and molecular weight is 223.38. What's more, its IUPAC name is 4-[2-(3, 3-Dimethylbutylsulfanyl)ethyl]pyridine. Besides, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties about Pyridine, 4-[2-[(3, 3-dimethylbutyl)thio]ethyl]- are: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 155.98; (6)ACD/BCF (pH 7.4): 476.51; (7)ACD/KOC (pH 5.5): 933.82; (8)ACD/KOC (pH 7.4): 2852.79; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 38.19 Å²; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 69.65 cm³; (15)Molar Volume: 228.5 cm³; (16)Polarizability: 27.61×10^-24 cm³; (17)Surface Tension: 36.6 dyne/cm; (18)Density: 0.977 g/cm³; (19)Flash Point: 155.2 °C; (20)Enthalpy of Vaporization: 55.3 kJ/mol; (21)Boiling Point: 333 °C at 760 mmHg; (22)Vapour Pressure: 0.000271 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: S(CCc1ccncc1)CCC(C)(C)C
(2) InChI: InChI=1/C13H21NS/c1-13(2,3)7-11-15-10-6-12-4-8-14-9-5-12/h4-5,8-9H,6-7,10-11H2,1-3H3
(3) InChIKey: HNILDULMLSAZOK-UHFFFAOYAW

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	187mg/kg (187mg/kg)		Pharmaceutical Chemistry Journal Vol. 25, Pg. 174, 1991.

Product Name

4-{2-[(3,3-dimethylbutyl)sulfanyl]ethyl}pyridine

Pyridine,4-[2-[(3,3-dimethylbutyl)thio]ethyl]- Specification

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