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Pyrrolo[2,3-d]pyrimidin-4-ol

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Name

Pyrrolo[2,3-d]pyrimidin-4-ol

EINECS 640-613-6
CAS No. 3680-71-5 Density 1.62 g/cm3
PSA 61.54000 LogP 0.25120
Solubility N/A Melting Point 345-348 °C
Formula C6H5N3O Boiling Point 239.894 °C
Molecular Weight 135.125 Flash Point 473.052 °C at 760 mmHg
Transport Information N/A Appearance colourless crystalline solid
Safety 26-36/37 Risk Codes 36-43
Molecular Structure Molecular Structure of 3680-71-5 (Pyrrolo[2,3-d]pyrimidin-4-ol) Hazard Symbols IrritantXi
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;

Article Data 37

Pyrrolo[2,3-d]pyrimidin-4-ol 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

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