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28128-26-9

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Basic Information
CAS No.: 28128-26-9
Name: 2-Iodoadenine
Molecular Structure:
Molecular Structure of 28128-26-9 (2-Iodoadenine)
Formula: C5H4IN5
Molecular Weight: 261.025
Synonyms: Adenine,2-iodo- (6CI,7CI,8CI);2-Iodoadenine;2-Iodo-9H-purin-6-amine;
Density: 2.465 g/cm3
Melting Point: 258-260 °C (decomp)
Boiling Point: 312°C
Flash Point: 143°C
PSA: 80.48000
LogP: 1.12090
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Specification

The 2-Iodoadenine with the cas number 28128-26-9 is also called 9H-Purin-6-amine,2-iodo-. The systematic name is 2-iodo-9H-purin-6-amine. Its molecular formula is C5H4IN5. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0 ; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 15; (6)ACD/KOC (pH 7.4): 15; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 80.48 Å2; (11)Index of Refraction: 1.918; (12)Molar Refractivity: 49.945 cm3; (13)Molar Volume: 105.896 cm3; (14)Polarizability: 19.8×10-24cm3; (15)Surface Tension: 125.725 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1nc(I)nc2ncnc12
(2)InChI: InChI=1/C5H4IN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
(3)InChIKey: HNVWCTKMOZAOJT-UHFFFAOYAC