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CAS No.: | 30146-32-8 |
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Name: | 2,4-Diamino-6-(p-chlorophenyl)pteridine |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C12H9ClN6 |
Molecular Weight: | 272.69306 |
Synonyms: | Pteridine, 2,4-diamino-6-(p-chlorophenyl)-(8CI);2,4-Diamino-6-(p-chlorophenyl)pteridine;NSC 125712;6-(4-chlorophenyl)pteridine-2,4-diamine;2,4-pteridinediamine, 6-(4-chlorophenyl)-; |
Density: | 1.529 g/cm3 |
Melting Point: | >300 °C |
Boiling Point: | 578.9 °C at 760 mmHg |
Flash Point: | 303.9 °C |
PSA: | 103.60000 |
LogP: | 3.06700 |
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The 2,4-Pteridinediamine,6-(4-chlorophenyl)-, with the CAS registry number 30146-32-8, has the systematic name of 6-(4-chlorophenyl)pteridine-2,4-diamine. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C12H9ClN6.
The characteristics of 2,4-Pteridinediamine,6-(4-chlorophenyl)- are as followings: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 11.9; (6)ACD/BCF (pH 7.4): 13.96; (7)ACD/KOC (pH 5.5): 195.71; (8)ACD/KOC (pH 7.4): 229.55; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.04 Å2; (13)Index of Refraction: 1.774; (14)Molar Refractivity: 74.41 cm3; (15)Molar Volume: 178.2 cm3; (16)Polarizability: 29.5×10-24cm3; (17)Surface Tension: 89.7 dyne/cm; (18)Density: 1.529 g/cm3; (19)Flash Point: 303.9 °C; (20)Enthalpy of Vaporization: 86.63 kJ/mol; (21)Boiling Point: 578.9 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-13 mmHg at 25°C.
Preparation of 2,4-Pteridinediamine,6-(4-chlorophenyl)-: This chemical can be prepared by (4-chloro-phenyl)-oxo-acetaldehyde oxime and pyrimidine-2,4,5,6-tetraamine; dihydrochloride. The reaction will need menstruum methanol. The reaction time is 2 hours with heating, and the yield is about 90%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc3ccc(c1nc2c(nc1)nc(nc2N)N)cc3
(2)InChI: InChI=1/C12H9ClN6/c13-7-3-1-6(2-4-7)8-5-16-11-9(17-8)10(14)18-12(15)19-11/h1-5H,(H4,14,15,16,18,19)
(3)InChIKey: QQCCDUKVAFUHCW-UHFFFAOYAB