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| CAS No.: | 935666-88-9 |
|---|---|
| Name: | 5-Chloro-N2-[(1S)-1-(5-fluoro-2-pyrimidinyl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)-2,4-pyrimidinediamine |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C14H14ClFN8 |
| Molecular Weight: | 348.77 |
| Synonyms: | 5-Chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine; |
| Density: | 1.517 g/cm3 |
| Boiling Point: | 575.2±60.0 °C(Predicted) |
| PSA: | 107.53000 |
| LogP: | 2.50220 |
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Specification
The AZD 1480, with the CAS registry number 935666-88-9, is also known as 1,2-Bis(3,4-dimethylphenyl)ethane. Its EINECS number is 253-466-4. This chemical's molecular formula is C14H14ClFN8 and molecular weight is 348.77. What's more, its systematic name is 5-chloro-N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
Physical properties of AZD 1480 are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.6; (5)ACD/BCF (pH 5.5): 9.56; (6)ACD/BCF (pH 7.4): 9.6; (7)ACD/KOC (pH 5.5): 174.85; (8)ACD/KOC (pH 7.4): 175.63; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.86 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 88.96 cm3; (15)Molar Volume: 229.7 cm3; (16)Polarizability: 35.26×10-24cm3; (17)Surface Tension: 77.2 dyne/cm; (18)Density: 1.517 g/cm3; (19)Flash Point: 301.7 °C; (20)Enthalpy of Vaporization: 86.16 kJ/mol; (21)Boiling Point: 575.2 °C at 760 mmHg; (22)Vapour Pressure: 3.12E-13 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cnc(nc1)[C@@H](Nc3nc(Nc2nnc(c2)C)c(Cl)cn3C
(2)InChI: InChI=1S/C14H14ClFN8/c1-7-3-11(24-23-7)21-13-10(15)6-19-14(22-13)20-8(2)12-17-4-9(16)5-18-12/h3-6,8H,1-2H3,(H3,19,20,21,22,23,24)/t8-/m0/s1
(3)InChIKey: PDOQBOJDRPLBQU-QMMMGPOBSA-N