Product Name

  • Name

    1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • EINECS
  • CAS No. 172889-27-9
  • Density 1.35 g/cm3
  • Solubility
  • Melting Point 214-216oC
  • Formula C15H16ClN5
  • Boiling Point 493.5 °C at 760 mmHg
  • Molecular Weight 301.779
  • Flash Point 252.3 °C
  • Transport Information
  • Appearance White solid
  • Safety 45
  • Risk Codes 25
  • Molecular Structure Molecular Structure of 172889-27-9 (1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine)
  • Hazard Symbols T
  • Synonyms 4-amino-5-(4-chlorophenyl)-7-(t-butyl)pyrazolo(3,4-d)pyrimidine;AG 1879;AG1879;PP2 cpd;Src family kinase inhibitor PP2
  • PSA 69.62000
  • LogP 4.06510

1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3-(4-chlorophenyl)-1-(1,1-dimethylethyl)- 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

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