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| CAS No.: | 3680-71-5 |
|---|---|
| Name: | Pyrrolo[2,3-d]pyrimidin-4-ol |
| Article Data: | 37 |
| Molecular Structure: | |
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|
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| Formula: | C6H5N3O |
| Molecular Weight: | 135.125 |
| Synonyms: | 4H-Pyrrolo[2,3-d]pyrimidin-4-one,1,7-dihydro- (9CI);7H-Pyrrolo[2,3-d]pyrimidin-4-ol (6CI,7CI,8CI);7-Deazahypoxanthine;NSC 124164;NSC 59251; |
| EINECS: | 640-613-6 |
| Density: | 1.62 g/cm3 |
| Melting Point: | 345-348 °C |
| Boiling Point: | 239.894 °C |
| Flash Point: | 473.052 °C at 760 mmHg |
| Appearance: | colourless crystalline solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36-43 |
| Safety: | 26-36/37 |
| PSA: | 61.54000 |
| LogP: | 0.25120 |
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Specification
The Pyrrolo[2,3-d]pyrimidin-4-ol, with the CAS registry number 3680-71-5, is also known as 7H-Pyrrolo[2,3-d]pyrimidin-4-ol. It belongs to the product categories of Pyrimidine; Nucleotides and Nucleosides; Bases & Related Reagents; Intermediates; Nucleotides. This chemical's molecular formula is C6H5N3O and molecular weight is 135.12. What's more, both its IUPAC name and systematic name are the same which is called 1,7-Dihydropyrrolo[2,3-d]pyrimidin-4-one. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It can be used as xanthine oxidase-activated prodrug of thymidine phosphorylase inhibitor.
Physical properties about Pyrrolo[2,3-d]pyrimidin-4-ol are: (1)ACD/LogP: -0.869; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.87; (4)ACD/LogD (pH 7.4): -0.87; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 8.02; (8)ACD/KOC (pH 7.4): 8.02; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 57.25 Å2; (13)Index of Refraction: 1.784; (14)Molar Refractivity: 35.108 cm3; (15)Molar Volume: 83.333 cm3; (16)Polarizability: 13.918×10-24cm3; (17)Surface Tension: 70.37 dyne/cm; (18)Density: 1.621 g/cm3; (19)Flash Point: 239.894 °C; (20)Enthalpy of Vaporization: 73.611 kJ/mol; (21)Boiling Point: 473.052 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C2/N=C\Nc1nccc12
(2) InChI: InChI=1S/C6H5N3O/c10-6-4-1-2-7-5(4)8-3-9-6/h1-3H,(H2,7,8,9,10)
(3) InChIKey: FBMZEITWVNHWJW-UHFFFAOYSA-N