Name: 7-BENZYL-5,6,7,8-TETRAHYDRO-3H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE HYDROCHLORIDE
SKU: 62458-96-2

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Basic Information

Molecular Structure:
CAS No.:	62458-96-2
Name:	7-BENZYL-5,6,7,8-TETRAHYDRO-3H-PYRIDO[3,4-D]PYRIMIDIN-4-ONE HYDROCHLORIDE
Article Data:	9

Formula:	C₁₄H₁₅N₃O
Molecular Weight:	241.293
Synonyms:	Pyrido[3,4-d]pyrimidin-4(1H)-one,5,6,7,8-tetrahydro-7-(phenylmethyl)- (9CI);7-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one;7-Benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one;
Density:	1.27 g/cm³
Melting Point:	198 °C
Boiling Point:	410.1 °C at 760 mmHg
Flash Point:	201.8 °C
PSA:	48.99000
LogP:	2.06810

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Specification

The 7-Benzyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one with the cas number 62458-96-2 is also called Pyrido[3,4-d]pyrimidin-4(3H)-one,5,6,7,8-tetrahydro-7-(phenylmethyl)-. The systematic name is 7-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one. Its molecular formula is C₁₄H₁₅N₃O.

The properties of the chemical are: (1)ACD/LogP: 1.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 54; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.7 Å²; (12)Index of Refraction: 1.662; (13)Molar Refractivity: 70.334 cm³; (14)Molar Volume: 189.963 cm³; (15)Polarizability: 27.883×10^-24cm³; (16)Surface Tension: 51.875 dyne/cm; (17)Enthalpy of Vaporization: 68.81 kJ/mol; (18)Vapour Pressure: 2.61×10^-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N\C=N/C=1CN(CCC=12)Cc3ccccc3
(2)InChI: InChI=1/C14H15N3O/c18-14-12-6-7-17(9-13(12)15-10-16-14)8-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,15,16,18)
(3)InChIKey: NBOPLUXBZUJFHI-UHFFFAOYAN