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9H-Purine, 6-ethoxy-

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Name

9H-Purine, 6-ethoxy-

EINECS 241-813-2
CAS No. 17861-06-2 Density 1.345 g/cm3
Solubility Melting Point
Formula C7H8N4O Boiling Point 427.6 °C at 760 mmHg
Molecular Weight 164.16 Flash Point 154.2 °C
Transport Information Appearance
Safety Risk Codes 22
Molecular Structure Molecular Structure of 17861-06-2 (9H-Purine, 6-ethoxy-) Hazard Symbols HarmfulXn
Synonyms

1H-Purine,6-ethoxy- (9CI);Purine, 6-ethoxy- (6CI,7CI,8CI);6-Ethoxypurine;NSC 19074;

 

9H-Purine, 6-ethoxy- Specification

The 9H-Purine, 6-ethoxy-, with the CAS registry number 17861-06-2, is also known as 1H-Purine,6-ethoxy- (9CI). It belongs to the product categories of Biochemicals and Reagents; Nucleoside Analogs; Nucleosides, Nucleotides, Oligonucleotides. Its EINECS number is 241-813-2. This chemical's molecular formula is C7H8N4O and molecular weight is 164.16. What's more, its systematic name is 6-ethoxy-7H-purine. Its classification code is Drug/Therapeutic Agent. It is harmful if swallowed.

Physical properties of 9H-Purine, 6-ethoxy- are: (1)ACD/LogP: 1.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.24; (4)ACD/BCF (pH 5.5): 5.16; (5)ACD/BCF (pH 7.4): 5.1; (6)ACD/KOC (pH 5.5): 112.47; (7)ACD/KOC (pH 7.4): 111.21; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 52.83 Å2; (12)Index of Refraction: 1.642; (13)Molar Refractivity: 44.11 cm3; (14)Molar Volume: 122 cm3; (15)Polarizability: 17.48×10-24cm3; (16)Surface Tension: 67.3 dyne/cm; (17)Density: 1.345 g/cm3; (18)Flash Point: 154.2 °C; (19)Enthalpy of Vaporization: 65.62 kJ/mol; (20)Boiling Point: 427.6 °C at 760 mmHg; (21)Vapour Pressure: 4.04E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 6-chloro-7(9)H-purine, ethanol by heating. This reaction will need reagent EtONa with the reaction time of 18 hours. The yield is about 90%.

Uses of 9H-Purine, 6-ethoxy-: it can be used to produce 5-(6-ethoxy-purin-9-yl)-4-fluoro-2-hydroxymethyl-tetrahydro-furan-3-ol at the temperature of 37 °C. It will need solvent H2O with the reaction time of 28 days. The yield is about 40%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC1=NC=NC2=C1NC=N2
(2)InChI: InChI=1S/C7H8N4O/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11)
(3)InChIKey: BMLKPGJBYUTIHT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 parenteral 94mg/kg (94mg/kg)   Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.

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