Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)- supplier

Name
ABT-594
EINECS
CAS No. 198283-73-7
Article Data3
CAS DataBase
Density 1.228 g/cm³
Solubility
Melting Point 116-117 °C
Formula C₉H₁₁ClN₂O
Boiling Point 321.1 °C at 760 mmHg
Molecular Weight 198.65
Flash Point 148 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 5-((R)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine;(R)-5-(2-Azetidnylmethoxy)-2-chloropyridine;5-[(2R)-Azetidin-2-ylmethoxy]-2-chloropyridine;Tebanicline;
PSA 34.15000
LogP 1.80450

Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)- Specification

The Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)-, with the CAS registry number 198283-73-7, is also known as 5-((R)-1-Azetidin-2-ylmethoxy)-2-chloro-pyridine. This chemical's molecular formula is C₉H₁₁ClN₂O and molecular weight is 198.65. What's more, its systematic name is IUPAC name is 5-[[(2R)-azetidin-2-yl]methoxy]-2-chloropyridine. Its classification code is Drug / Therapeutic Agent.

Physical properties of Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)- are: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.94; (4)ACD/LogD (pH 7.4): -1.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 25.36 Å²; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 51.11 cm³; (15)Molar Volume: 161.6 cm³; (16)Polarizability: 20.26×10^-24cm³; (17)Surface Tension: 45.2 dyne/cm; (18)Density: 1.228 g/cm³; (19)Flash Point: 148 °C; (20)Enthalpy of Vaporization: 56.28 kJ/mol; (21)Boiling Point: 321.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000305 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ncc(OC[C@@H]1NCC1)cc2
(2)Std. InChI: InChI=1S/C9H11ClN2O/c10-9-2-1-8(5-12-9)13-6-7-3-4-11-7/h1-2,5,7,11H,3-4,6H2/t7-/m1/s1
(3)Std. InChIKey: MKTAGSRKQIGEBH-SSDOTTSWSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	3794ug/kg (3.794mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	European Journal of Pharmacology. Vol. 346, Pg. 23, 1998. Link to PubMed

Product Name

ABT-594

Pyridine, 5-(2-azetidnylmethoxy)-2-chloro-, (R)- Specification

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