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| CAS No.: | 93587-23-6 |
|---|---|
| Name: | 7-BROMO-1,5-DIHYDRO-4H-PYRROLO[3,2-D]PYRIMIDIN-4-ONE |
| Molecular Structure: | |
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| Formula: | C6H4BrN3O |
| Molecular Weight: | 214.021 |
| Synonyms: | 4H-Pyrrolo[3,2-d]pyrimidin-4-one,7-bromo-1,5-dihydro- (9CI);7-Bromo-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;7-Bromo-5H-pyrrolo[3,2-d]pyrimidin-4-ol; |
| Density: | 2.22 g/cm3 |
| Boiling Point: | 427.9 °C at 760 mmHg |
| Flash Point: | 212.6 °C |
| PSA: | 61.54000 |
| LogP: | 1.01370 |
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Specification
The 4H-Pyrrolo[3,2-d]pyrimidin-4-one,7-bromo-3,5-dihydro-, with the CAS registry number 93587-23-6, is also known as 7-Bromo-5H-pyrrolo[3,2-d]pyrimidin-4-ol. This chemical's molecular formula is C6H4BrN3O and molecular weight is 214.02. What's more, its systematic name is 7-Bromo-1,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one.
Physical properties of 4H-Pyrrolo[3,2-d]pyrimidin-4-one,7-bromo-3,5-dihydro- are: (1)ACD/BCF (pH 5.5): 1; (2)ACD/BCF (pH 7.4): 1; (3)ACD/KOC (pH 5.5): 23.42; (4)ACD/KOC (pH 7.4): 23.42; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 57.25 Å2; (9)Index of Refraction: 1.844; (10)Molar Refractivity: 42.66 cm3; (11)Molar Volume: 95.9 cm3; (12)Polarizability: 16.91×10-24cm3; (13)Surface Tension: 77.6 dyne/cm; (14)Density: 2.22 g/cm3; (15)Flash Point: 212.6 °C; (16)Enthalpy of Vaporization: 68.3 kJ/mol; (17)Boiling Point: 427.9 °C at 760 mmHg; (18)Vapour Pressure: 1.58E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 5H-pyrrolo[3,2-d]pyrimidin-4-ol at the temperature of 45 °C. This reaction will need reagent Br2 and solvent aq. acetic acid with the reaction time of 1 hour. The yield is about 70%.
![4H-Pyrrolo[3,2-d]pyrimidin-4-one,7-bromo-3,5-dihydro- can be prepared by 5H-pyrrolo[3,2-d]pyrimidin-4-ol at the temperature of 45 °C](/UserFilesUpload/Preparation of 4H-Pyrrolo[3,2-d]pyrimidin-4-one,7-bromo-3,5-dihydro-.jpg)
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c2c([nH]1)c(=O)nc[nH]2)Br
(2)InChI: InChI=1S/C6H4BrN3O/c7-3-1-8-5-4(3)9-2-10-6(5)11/h1-2,8H,(H,9,10,11)
(3)InChIKey: HNQUXIMIIVPBPC-UHFFFAOYSA-N