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CAS No.: | 27345-54-6 |
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Name: | N-(9-benzyl-9H-purin-6-yl)acetamide |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C14H13N5O |
Molecular Weight: | 267.29 |
Synonyms: | Acetamide,N-(9-benzyl-9H-purin-6-yl)- (8CI);NSC 145056;n-(9-Benzyl-9h-purin-6-yl)acetamide;AC1Q5OGX;AC1L65IW;N-(9-benzylpurin-6-yl)acetamide;AR-1J9726;CID286578; |
Density: | 1.34 g/cm3 |
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The Acetamide,N-[9-(phenylmethyl)-9H-purin-6-yl]- with CAS registry number of 27345-54-6 is also known as Acetamide,N-(9-benzyl-9H-purin-6-yl)- (8CI). The IUPAC name is N-(9-benzylpurin-6-yl)acetamide. In addition, the formula is C14H13N5O and the molecular weight is 267.29.
Physical properties about this chemical are: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 63.91Å2; (7)Index of Refraction: 1.694; (8)Molar Refractivity: 76.25 cm3; (9)Molar Volume: 198.5 cm3; (10)Polarizability: 30.23×10-24cm3; (11)Surface Tension: 55.4 dyne/cm; (12)Density: 1.34 g/cm3.
Preparation of Acetamide,N-[9-(phenylmethyl)-9H-purin-6-yl]-: it is prepared by reaction of 9-Benzyl-9H-purin-6-ylamine with Acetic acid anhydride. The reaction needs reagent Toluene and other condition of heating. The yield is about 76%.
Uses of Acetamide,N-[9-(phenylmethyl)-9H-purin-6-yl]-: it is used to produce N6-Acetyl-9-benzyl-7-methyladeninium iodide by reaction with Iodomethane. The reaction occurs with reagent N,N-Dimethyl-acetamide for 5 hours at 50 °C. The yield is 53%.
You can still convert the following datas into molecular structure:
1. SMILES: O=C(Nc3ncnc1c3ncn1Cc2ccccc2)C
2. InChI: InChI=1/C14H13N5O/c1-10(20)18-13-12-14(16-8-15-13)19(9-17-12)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16,18,20)
3. InChIKey: KTGCXVJIHIVAJM-UHFFFAOYAA
4. Std. InChI: InChI=1S/C14H13N5O/c1-10(20)18-13-12-14(16-8-15-13)19(9-17-12)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16,18,20)
5. Std. InChIKey: KTGCXVJIHIVAJM-UHFFFAOYSA-N