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
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. |
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.
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