9H-Purine,6-chloro-9-(phenylmethyl)- supplier

Name
9-BENZYL-6-CHLORO-9H-PURINE
EINECS
CAS No. 1928-76-3
Article Data32
CAS DataBase
Density 1.4 g/cm³
Solubility
Melting Point 86-87 °C
Formula C₁₂H₉ClN₄
Boiling Point 441 °C at 760 mmHg
Molecular Weight 244.683
Flash Point 220.5 °C
Transport Information
Appearance Off-white solid
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
Synonyms 9H-Purine,9-benzyl-6-chloro- (6CI,7CI,8CI);6-Chloro-9-(phenylmethyl)-9H-purine;6-Chloro-9-benzylpurine;9-Benzyl-6-chloro-9H-purine;9-Benzyl-6-chloropurine;NSC 25716;SQ 22442;
PSA 43.60000
LogP 2.52800

9H-Purine,6-chloro-9-(phenylmethyl)- Specification

The 9H-Purine,6-chloro-9-(phenylmethyl)-, with the CAS registry number 1928-76-3, is also known as 6-Chloro-9-benzylpurine. This chemical's molecular formula is C₁₂H₉ClN₄ and molecular weight is 244.68. What's more, its systematic name is 9-Benzyl-6-chloro-9H-purine and it belongs to the product categories of Heterocyclic Compounds; Bases & Related Reagents; Heterocycles; Nucleotides.

Physical properties of 9H-Purine,6-chloro-9-(phenylmethyl)- are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 43.6 Å²; (7)Index of Refraction: 1.706; (8)Molar Refractivity: 67.91 cm³; (9)Molar Volume: 174.5 cm³; (10)Polarizability: 26.92×10^-24cm³; (11)Surface Tension: 55.1 dyne/cm; (12)Density: 1.4 g/cm³; (13)Flash Point: 220.5 °C; (14)Enthalpy of Vaporization: 69.82 kJ/mol; (15)Boiling Point: 441 °C at 760 mmHg; (16)Vapour Pressure: 5.64E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by 9-benzyl-9H-purin-6-ylamine at the temperature of 25 °C. This reaction will need reagents t-butyl thionitrate, CuCl₂ and solvents acetonitrile, tetrahydrofuran with the reaction time of 24 hours. The yield is about 69%.

9H-Purine,6-chloro-9-(phenylmethyl)- can be prepared by 9-benzyl-9H-purin-6-ylamine at the temperature of 25 °C

Uses of 9H-Purine,6-chloro-9-(phenylmethyl)-: it can be used to produce 6-azetidin-1-yl-9-benzyl-9H-purine at the ambient temperature. It will need reagent triethylamine and solvents ethanol, H₂O with the reaction time of 15 hours. The yield is about 37%.

9H-Purine,6-chloro-9-(phenylmethyl)- can be used to produce 6-azetidin-1-yl-9-benzyl-9H-purine at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: Clc3ncnc1c3ncn1Cc2ccccc2
(2)InChI: InChI=1S/C12H9ClN4/c13-11-10-12(15-7-14-11)17(8-16-10)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2
(3)InChIKey: NKEFCVAMNJICJZ-UHFFFAOYSA-N

Product Name

9-BENZYL-6-CHLORO-9H-PURINE

9H-Purine,6-chloro-9-(phenylmethyl)- Specification

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