1-Butanol,2-[[6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-,(2R)- supplier

Name
PURVALANOL A
EINECS
CAS No. 212844-53-6
Article Data2
CAS DataBase
Density 1.33 g/cm³
Solubility 50 mg/mL in methylene chloride
Melting Point
Formula C₁₉H₂₅ClN₆O
Boiling Point 590.5 °C at 760 mmHg
Molecular Weight 388.9
Flash Point 310.9 °C
Transport Information
Appearance off-white powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (2R)-2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methylbutan-1-ol;
PSA 87.89000
LogP 4.37900

1-Butanol,2-[[6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-,(2R)- Specification

The 1-Butanol, 2-[[6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-, (2R)-, with the CAS registry number of 212844-53-6, is also known as (2R)-2-({6-[(3-Chlorophenyl)amino]-9-isopropyl-9H-purin-2-yl}amino)-3-methylbutan-1-ol. It belongs to the product category of Signalling. This chemical's molecular formula is C₁₉H₂₅ClN₆O and molecular weight is 388.89. What's more, its IUPAC name is (2R)-2-[[6-(3-Chloroanilino)-9-propan-2-ylpurin-2-yl]amino]-. In addition, this chemical must be stored at the temperature of -20 °C. Besides, it is a cyclin-dependent kinase inhibitor.

Physical properties about 1-Butanol, 2-[[6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-, (2R)- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 6; (6)Polar Surface Area: 59.31 Å²; (7)Index of Refraction: 1.654; (8)Molar Refractivity: 106.4 cm³; (9)Molar Volume: 290.2 cm³; (10)Polarizability: 42.18×10^-24 cm³; (11)Surface Tension: 47.2 dyne/cm; (12)Density: 1.33 g/cm³; (13)Flash Point: 310.9 °C; (14)Enthalpy of Vaporization: 92.65 kJ/mol; (15)Boiling Point: 590.5 °C at 760 mmHg; (16)Vapour Pressure: 8.68E-15 mmHg at 25 °C.

You can still convert the following data into molecular structure:
(1) SMILES: Clc1cccc(c1)Nc3nc(nc2c3ncn2C(C)C)N[C@H](C(C)C)CO
(2) InChI: InChI=1/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
(3) InChIKey: PMXCMJLOPOFPBT-HNNXBMFYBR

Product Name

PURVALANOL A

1-Butanol,2-[[6-[(3-chlorophenyl)amino]-9-(1-methylethyl)-9H-purin-2-yl]amino]-3-methyl-,(2R)- Specification

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