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647863-08-9

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Basic Information
CAS No.: 647863-08-9
Name: 4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
Molecular Structure:
Molecular Structure of 647863-08-9 (4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine)
Formula: C8H7ClF3N3
Molecular Weight: 237.61
Synonyms: Pyrido[3,4-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-2-(trifluoromethyl)-, monohydrochloride (9CI);4-Chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidinehydrochloride;
Density: 1.447 g/cm3
Boiling Point: 256.9 °C at 760 mmHg
Flash Point: 109.2 °C
PSA: 37.81000
LogP: 2.12330
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Specification

The 4-Chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine, with the cas registry number 647863-08-9, is also called pyrido[3,4-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-(trifluoromethyl)-. Its product belongs to the category of Chiral Chemicals. And the molecular formula of the chemical is C8H7ClF3N3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 0.49; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.39; (7)ACD/KOC (pH 5.5): 31.71; (8)ACD/KOC (pH 7.4): 44.09; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.81 Å2; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 47.83 cm3; (15)Molar Volume: 164.2 cm3; (16)Polarizability: 18.96×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.447 g/cm3; (19)Flash Point: 109.2 °C; (20)Enthalpy of Vaporization: 49.44 kJ/mol; (21)Boiling Point: 256.9 °C at 760 mmHg; (22)Vapour Pressure: 0.015 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2nc1CNCCc1c(Cl)n2
(2)InChI: InChI=1/C8H7ClF3N3/c9-6-4-1-2-13-3-5(4)14-7(15-6)8(10,11)12/h13H,1-3H2
(3)InChIKey: YXZCCWINWURAGH-UHFFFAOYAY