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852313-95-2

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Basic Information
CAS No.: 852313-95-2
Name: 1-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-OL
Article Data: 3
Molecular Structure:
Molecular Structure of 852313-95-2 (1-(2,4-DIMETHYLPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-OL)
Formula: C13H12N4O
Molecular Weight: 240.26
Synonyms: HMS2398C03;4-hydroxy-1-(2,4-dimethylphenyl)-pyrazolo[3,4-d]pyrimidine;1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol;HMS1427N12;
Density: 1.359 g/cm3
Boiling Point: 378.419 °C at 760 mmHg
Flash Point: 182.662 °C
PSA: 63.83000
LogP: 2.13790
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Specification

The 4-Hydroxy-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidine, with the CAS registry number 852313-95-2, has the systematic name of 1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol. And the molecular formula of the chemical is C13H12N4O.

The characteristics of 4-Hydroxy-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidine are as followings: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 63.83 Å2; (11)Index of Refraction: 1.701; (12)Molar Refractivity: 68.408 cm3; (13)Molar Volume: 176.844 cm3; (14)Polarizability: 27.119×10-24cm3; (15)Surface Tension: 52.459 dyne/cm; (16)Density: 1.359 g/cm3; (17)Flash Point: 182.662 °C; (18)Enthalpy of Vaporization: 65.086 kJ/mol; (19)Boiling Point: 378.419 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1ccc(c(C)c1)n3ncc2c3ncnc2O
(2)InChI: InChI=1/C13H12N4O/c1-8-3-4-11(9(2)5-8)17-12-10(6-16-17)13(18)15-7-14-12/h3-7H,1-2H3,(H,14,15,18)
(3)InChIKey: AIQYAGCWQZIFBM-UHFFFAOYAI