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647863-01-2

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Basic Information
CAS No.: 647863-01-2
Name: 7-benzyl-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
Article Data: 3
Molecular Structure:
Molecular Structure of 647863-01-2 (7-benzyl-4-chloro-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine)
Formula: C15H13ClF3N3
Molecular Weight: 327.737
Synonyms: 4-Chloro-7-(phenylmethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;
Density: 1.379 g/cm3
Boiling Point: 355.9 °C at 760 mmHg
Flash Point: 169.1 °C
PSA: 29.02000
LogP: 3.64500
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Specification

The CAS registry number of Pyrido[3,4-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-7-(phenylmethyl)-2-(trifluoromethyl)- is 647863-01-2. The IUPAC name is 7-benzyl-4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine. In addition, the molecular formula is C15H13ClF3N3 and the molecular weight is 327.73. It should be stored in a cool and dry place.

Physical properties about Pyrido[3,4-d]pyrimidine,4-chloro-5,6,7,8-tetrahydro-7-(phenylmethyl)-2-(trifluoromethyl)- are: (1)ACD/LogP: 2.59; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.59; (4)ACD/BCF (pH 5.5): 53.19; (5)ACD/BCF (pH 7.4): 54.57; (6)ACD/KOC (pH 5.5): 593.93; (7)ACD/KOC (pH 7.4): 609.34; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 29.02 Å2; (11)Index of Refraction: 1.563; (12)Molar Refractivity: 77.21 cm3; (13)Molar Volume: 237.5 cm3; (14)Polarizability: 30.61 ×10-24cm3; (15)Surface Tension: 47.3 dyne/cm; (16)Density: 1.379 g/cm3; (17)Flash Point: 169.1 °C; (18)Enthalpy of Vaporization: 60.11 kJ/mol; (19)Boiling Point: 355.9 °C at 760 mmHg; (20)Vapour Pressure: 3.03E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c2nc1CN(CCc1c(Cl)n2)Cc3ccccc3
(2)Std. InChI: InChI=1S/C15H13ClF3N3/c16-13-11-6-7-22(8-10-4-2-1-3-5-10)9-12(11)20-14(21-13)15(17,18)19/h1-5H,6-9H2
(3)Std. InChIKey: YREWJHWRHYBMPE-UHFFFAOYSA-N