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| CAS No.: | 7280-81-1 |
|---|---|
| Name: | 3-BENZYLADENINE |
| Article Data: | 7 |
| Molecular Structure: | |
|
|
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| Formula: | C12H11N5 |
| Molecular Weight: | 225.253 |
| Synonyms: | 3-Benzyladenine;NSC 76926;Adenine,3-benzyl- (7CI,8CI);3-benzyl-3H-purin-6-amine;3-Benzyladenine;3-Benzyl-3H-purin-6-amine;3H-purin-6-amine, 3-(phenylmethyl)-;Adenine, 3-benzyl-; |
| Density: | 1.39 g/cm3 |
| Melting Point: | 268-275 °C |
| Boiling Point: | 373.4 °C at 760 mmHg |
| Flash Point: | 179.6 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-37/38-41 |
| Safety: | 26-36/37/39 |
| PSA: | 69.62000 |
| LogP: | 2.03800 |
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- Total:24 Page 1 of 1 1
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Specification
The 3H-Purin-6-amine,3-(phenylmethyl)-, with the CAS registry number 7280-81-1, has the systematic name of 3-benzyl-3H-purin-6-amine. It belongs to the product category of Miscellaneous Biochemicals. And the molecular formula of the chemical is C12H11N5.
The characteristics of 3H-Purin-6-amine,3-(phenylmethyl)- are as followings: (1)ACD/LogP: -0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.45; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.49; (8)ACD/KOC (pH 7.4): 11.16; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.56 Å2; (13)Index of Refraction: 1.738; (14)Molar Refractivity: 65.23 cm3; (15)Molar Volume: 161.9 cm3; (16)Polarizability: 25.86×10-24cm3; (17)Surface Tension: 61.6 dyne/cm; (18)Density: 1.39 g/cm3; (19)Flash Point: 179.6 °C; (20)Enthalpy of Vaporization: 62.06 kJ/mol; (21)Boiling Point: 373.4 °C at 760 mmHg; (22)Vapour Pressure: 9E-06 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to respiratory system and skin, and it is also harmful if swallowed. What's more, there's risk of serious damage to eyes. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N=1\C\2=C(\N=C/N(C/2=N\C=1)Cc3ccccc3)N
(2)InChI: InChI=1/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6,13H2
(3)InChIKey: ZRRXJVVXTVXDII-UHFFFAOYAL