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778574-06-4

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CAS No.: 778574-06-4
Name: 6-BENZYL-2,4-DICHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE
Article Data: 14
Molecular Structure:
Molecular Structure of 778574-06-4 (6-BENZYL-2,4-DICHLORO-5,6,7,8-TETRAHYDROPYRIDO[4,3-D]PYRIMIDINE)
Formula: C14H13Cl2N3
Molecular Weight: 294.183
Synonyms: 6-benzyl-2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
EINECS: 1533716-785-6
Density: 1.362 g/cm3
Boiling Point: 423.9 °C at 760 mmHg
Flash Point: 210.2 °C
PSA: 29.02000
LogP: 3.27960
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The 6-Benzyl-2,4-dichloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine, with the CAS registry number 778574-06-4, is also known as Pyrido[4,3-d]pyrimidine, 2,4-dichloro-5,6,7,8-tetrahydro-6-(phenylmethyl)-. It belongs to the product category of Chiral Chemicals. This chemical's molecular formula is C14H13Cl2N3 and formula weight is 294.18. What's more, both its IUPAC name and systematic name are the same which is called 6-Benzyl-2,4-dichloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Physical properties about this chemical are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.4; (4)ACD/LogD (pH 7.4): 2.43; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 29.02 Å2; (9)Index of Refraction: 1.632; (10)Molar Refractivity: 77.13 cm3; (11)Molar Volume: 215.9 cm3; (12)Surface Tension: 58.8 dyne/cm; (13)Density: 1.362 g/cm3; (14)Flash Point: 210.2 °C; (15)Enthalpy of Vaporization: 67.83 kJ/mol; (16)Boiling Point: 423.9 °C at 760 mmHg; (17)Vapour Pressure: 2.15E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CN(CC2=C1N=C(N=C2Cl)Cl)CC3=CC=CC=C3
(2)InChI: InChI=1S/C14H13Cl2N3/c15-13-11-9-19(8-10-4-2-1-3-5-10)7-6-12(11)17-14(16)18-13/h1-5H,6-9H2
(3)InChIKey: VYVJHDWZXQWAFS-UHFFFAOYSA-N