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N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine

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Name

N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine

EINECS N/A
CAS No. 171179-06-9 Density 1.611 g/cm3
PSA 62.73000 LogP 3.71860
Solubility N/A Melting Point 174.0 to 178.0 °C
Formula C14H12BrN5 Boiling Point 499.559 °C at 760 mmHg
Molecular Weight 330.187 Flash Point 255.924 °C
Transport Information N/A Appearance N/A
Safety Risk Codes 22
Molecular Structure Molecular Structure of 171179-06-9 (PD158780) Hazard Symbols Xn
Synonyms

PD 158780;4-N-(3-Bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine;

Article Data 3

N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine Specification

The N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine, with the CAS registry number 171179-06-9, is also known as 4-N-(3-Bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine. This chemical's molecular formula is C14H12BrN5 and molecular weight is 330.19. What's more, its systematic name is N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine. Its storage temperature is -20°C.

Physical properties of N4-(3-Bromophenyl)-N6-methylpyrido[3,4-d]pyrimidine-4,6-diamine are: (1)ACD/LogP: 4.153; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.90; (4)ACD/LogD (pH 7.4): 4.15; (5)ACD/BCF (pH 5.5): 475.32; (6)ACD/BCF (pH 7.4): 836.19; (7)ACD/KOC (pH 5.5): 2437.05; (8)ACD/KOC (pH 7.4): 4287.30; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.73 Å2; (13)Index of Refraction: 1.769; (14)Molar Refractivity: 85.043 cm3; (15)Molar Volume: 204.902 cm3; (16)Polarizability: 33.714×10-24cm3; (17)Surface Tension: 71.7 dyne/cm; (18)Density: 1.611 g/cm3; (19)Flash Point: 255.924 °C; (20)Enthalpy of Vaporization: 76.798 kJ/mol; (21)Boiling Point: 499.559 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(c1)Nc3ncnc2c3cc(nc2)NC;
(2)Std. InChI: InChI=1S/C14H12BrN5/c1-16-13-6-11-12(7-17-13)18-8-19-14(11)20-10-4-2-3-9(15)5-10/h2-8H,1H3,(H,16,17)(H,18,19,20);
(3)Std. InChIKey: KFHMLBXBRCITHF-UHFFFAOYSA-N 

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