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102366-79-0

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Basic Information
CAS No.: 102366-79-0
Name: N-benzyl-8,9-dihydro-7H-purin-6-amine
Molecular Structure:
Molecular Structure of 102366-79-0 (N-benzyl-8,9-dihydro-7H-purin-6-amine)
Formula: C12H13 N5
Molecular Weight: 227.30
Synonyms: 1H-Purin-6-amine,7,8-dihydro-N-(phenylmethyl)- (9CI)
Density: 1.282g/cm3
Boiling Point: 454.4°Cat760mmHg
Flash Point: 228.6°C
Safety: Moderately toxic by ingestion and subcutaneous routes. When heated to decomposition it emits toxic fumes of NOx.
PSA: 61.87000
LogP: 2.23260
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    factory?direct?sale Application:Fine chemical intermediates, used as the main raw material for the synthesis of various pesticides, medicines, surfactants, polymer monomers, and antifungal agents

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Chemistry

IUPAC Name:  7,8-Dihydro-N-benzyladenine     
Synonyms of 7,8-Dihydro-N-benzyladenine (CAS NO.102366-79-0): Adenine, 7,8-dihydro-N-benzyl-
CAS NO: 102366-79-0            
Molecular Formula: C12H13N5                                                       
Molecular Weight: 227.2651           
Molecular Structure :
H bond acceptors:  5 
H bond donors:  3 
Freely Rotating Bonds:  2  
Polar Surface Area: 35.5 Å2
Index of Refraction:  1.669 
Molar Refractivity:  66.17 cm3 
Molar Volume:  177.1 cm3 
Surface Tension:  62.5 dyne/cm 
Density:  1.282 g/cm3 
Flash Point:  228.6 °C 
Enthalpy of Vaporization:  71.4 kJ/mol 
Boiling Point:  454.4 °C at 760 mmHg 
Vapour Pressure:  1.91E-08 mmHg at 25°C 
InChI: InChI=1/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,8,14H,6-7H2,(H2,13,15,16,17) 
InChIKey: VCFTZBXEGUKNCA-UHFFFAOYAQ 
Std. InChI: InChI=1S/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,8,14H,6-7H2,(H2,13,15,16,17) 
Std. InChIKey: VCFTZBXEGUKNCA-UHFFFAOYSA-N

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   Shokubutsu Boeki. Vol. 32, Pg. 530, 1978.
mouse LD50 subcutaneous 1100mg/kg (1100mg/kg)   Shokubutsu Boeki. Vol. 32, Pg. 530, 1978.
rat LD50 oral 2100mg/kg (2100mg/kg)   Shokubutsu Boeki. Vol. 32, Pg. 530, 1978.
rat LD50 subcutaneous 480mg/kg (480mg/kg)   Shokubutsu Boeki. Vol. 32, Pg. 530, 1978.

Safety Profile

Moderately toxic by ingestion and subcutaneous routes. When 7,8-Dihydro-N-benzyladenine (CAS NO.102366-79-0) is heated to decomposition, it emits toxic fumes of NOx.