Name: PD158780
SKU: 171179-06-9

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Basic Information

Molecular Structure:
CAS No.:	171179-06-9
Name:	PD158780
Article Data:	3

Formula:	C₁₄H₁₂BrN₅
Molecular Weight:	330.187
Synonyms:	PD 158780;4-N-(3-Bromophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine;
Density:	1.611 g/cm³
Melting Point:	174.0 to 178.0 °C
Boiling Point:	499.559 °C at 760 mmHg
Flash Point:	255.924 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	62.73000
LogP:	3.71860

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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