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21228-13-7

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Basic Information
CAS No.: 21228-13-7
Name: Dorastine
Article Data: 2
Molecular Structure:
Molecular Structure of 21228-13-7 (Dorastine)
Formula: C20H22ClN3
Molecular Weight: 339.868
Synonyms: 1H-Pyrido[4,3-b]indole, 8-chloro-2,3,4, 5-tetrahydro-2-methyl-5-[2- (6-methyl-3-pyridyl)ethyl]-;Dorastine (only for R&D use);8-chloro-2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole;
Density: 1.23g/cm3
Boiling Point: 516.3 °C at 760 mmHg
Flash Point: 266 °C
PSA: 21.06000
LogP: 4.16660
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Specification

The Dorastine with the CAS number 21228-13-7 is also called 1H-Pyrido[4,3-b]indole, 8-chloro-2,3,4, 5-tetrahydro-2-methyl-5-[2- (6-methyl-3-pyridyl)ethyl]-. The IUPAC name is 8-chloro-2-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole. Its molecular formula is C20H22ClN3. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Dorastine are: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.66; (4)ACD/LogD (pH 7.4): 2.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 39.31; (7)ACD/KOC (pH 5.5): 1.47; (8)ACD/KOC (pH 7.4): 207.15; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 21.06Å2; (13)Index of Refraction: 1.647; (14)Molar Refractivity: 99.71 cm3; (15)Molar Volume: 274.3 cm3; (16)Polarizability: 39.53×10-24cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Enthalpy of Vaporization: 78.83 kJ/mol; (19)Vapour Pressure: 9.13×10-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc1c4c(n(c1cc2)CCc3ccc(nc3)C)CCN(C4)C
(2)InChI: InChI=1/C20H22ClN3/c1-14-3-4-15(12-22-14)7-10-24-19-6-5-16(21)11-17(19)18-13-23(2)9-8-20(18)24/h3-6,11-12H,7-10,13H2,1-2H3
(3)InChIKey: WCTGYFWVYBPRGF-UHFFFAOYAO