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| CAS No.: | 87781-93-9 |
|---|---|
| Name: | 2-Bromohypoxanthine |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C5H3BrN4O |
| Molecular Weight: | 215.009 |
| Synonyms: | 6H-Purin-6-one,2-bromo-1,7-dihydro- (9CI);Hypoxanthine, 2-bromo- (7CI);2-Bromohypoxanthine;NSC 62629;2-Bromo-3,7-dihydropurin-6-one; |
| Density: | 2.54 g/cm3 |
| Melting Point: | >350 °C |
| Boiling Point: | 536.7 °C at 760 mmHg |
| Flash Point: | 278.4 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 74.43000 |
| LogP: | 0.40870 |
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- Total:15 Page 1 of 1 1
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Specification
The IUPAC name of 2-Bromohypoxanthine is 2-bromo-3,7-dihydropurin-6-one. With the CAS registry number 87781-93-9, it is also named as 6H-Purin-6-one,2-bromo-1,9-dihydro-. The product's categories are Purines; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Purines Heterocyclic Building Blocks. Besides, it is white powder, which should be stored in tightly sealed containers in a cool, dry place. And you should ensure that the workplaces have well ventilated or exhaust devices. In addition, its molecular formula is C5H3BrN4O and molecular weight is 215.01.
The other characteristics of 2-Bromohypoxanthine can be summarized as: (1)ACD/LogP: -0.49; (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): 12.83; (6)ACD/KOC (pH 7.4): 11.67; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 50.49 Å2; (11)Index of Refraction: 1.958; (12)Molar Refractivity: 41.11 cm3; (13)Molar Volume: 84.5 cm3; (14)Polarizability: 16.29×10-24cm3; (15)Surface Tension: 97.8 dyne/cm; (16)Density: 2.54 g/cm3; (17)Flash Point: 278.4 °C; (18)Melting Point: >350 °C; (19)Enthalpy of Vaporization: 81.35 kJ/mol; (20)Boiling Point: 536.7 °C at 760 mmHg; (21)Vapour Pressure: 1.36E-11 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=NC2=C(N1)C(=O)N=C(N2)Br
(2)InChI: InChI=1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)
(3)InChIKey: ONXCBJOMYNPZNI-UHFFFAOYSA-N