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| CAS No.: | 172889-27-9 |
|---|---|
| Name: | 1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
| Molecular Structure: | |
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| Formula: | C15H16ClN5 |
| Molecular Weight: | 301.779 |
| Synonyms: | 4-amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo(3,4-d)pyrimidine;AG 1879;AG1879;PP2 cpd;Src family kinase inhibitor PP2 |
| Density: | 1.35 g/cm3 |
| Melting Point: | 214-216oC |
| Boiling Point: | 493.5 °C at 760 mmHg |
| Flash Point: | 252.3 °C |
| Appearance: | White solid |
| Hazard Symbols: | T |
| Risk Codes: | 25 |
| Safety: | 45 |
| PSA: | 69.62000 |
| LogP: | 4.06510 |
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Specification
The 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-, with the CAS registry number 172889-27-9, has the systematic name and IUPAC name of 1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine. It belongs to the product categories of Protein Kinase and Signalling. And the molecular formula of the chemical is C15H16ClN5.
The characteristics of 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3-(4-chlorophenyl)-1-(1,1-dimethylethyl)- are as followings: (1)ACD/LogP: 3.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.07; (5)ACD/BCF (pH 5.5): 124.4; (6)ACD/BCF (pH 7.4): 127.06; (7)ACD/KOC (pH 5.5): 1092.52; (8)ACD/KOC (pH 7.4): 1115.91; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 46.84 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 83.63 cm3; (15)Molar Volume: 222.3 cm3; (16)Polarizability: 33.15×10-24cm3; (17)Surface Tension: 49.8 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 252.3 °C; (20)Enthalpy of Vaporization: 76.07 kJ/mol; (21)Boiling Point: 493.5 °C at 760 mmHg; (22)Vapour Pressure: 6.98E-10 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc3ccc(c2nn(c1ncnc(c12)N)C(C)(C)C)cc3
(2)InChI: InChI=1/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
(3)InChIKey: PBBRWFOVCUAONR-UHFFFAOYAD