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| CAS No.: | 5655-01-6 |
|---|---|
| Name: | 1,5-Dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one |
| Molecular Structure: | |
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| Formula: | C6H5N3O |
| Molecular Weight: | 135.125 |
| Synonyms: | 5H-pyrrolo[3,2-d]pyrimidin-4-ol;4H-Pyrrolo[3,2-d]pyrimidin-4-one, 3,5-dihydro;4H-pyrrolo[3,2-d]pyrimidin-4-one, 1,5-dihydro-;3,5-Dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one; |
| EINECS: | 1533716-785-6 |
| Density: | 1.62 g/cm3 |
| Melting Point: | >300℃ |
| Boiling Point: | 392.9 °C at 760 mmHg |
| Flash Point: | 191.4 °C |
| PSA: | 61.54000 |
| LogP: | 0.25120 |
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Specification
The IUPAC name of this chemical is 1,5-Dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one. With the CAS registry number 5655-01-6, it is also named as 5H-pyrrolo[3,2-d]pyrimidin-4-ol. In addition, the molecular formula is C6H5N3O and the molecular weight is 135.1234. It belongs to the class of Pyrimidine.
Physical properties about this chemical are: (1)ACD/LogP: -0.70; (2)ACD/LogD (pH 5.5): -0.71; (3)ACD/LogD (pH 7.4): -0.7; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.75; (7)ACD/KOC (pH 7.4): 9.93; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)Polar Surface Area: 37.6 Å2; (11)Index of Refraction: 1.784; (12)Molar Refractivity: 35.1 cm3; (13)Molar Volume: 83.3 cm3; (14)Polarizability: 13.91 ×10-24cm3; (15)Surface Tension: 70.3 dyne/cm; (16)Density: 1.62 g/cm3; (17)Flash Point: 191.4 °C; (18)Enthalpy of Vaporization: 64.27 kJ/mol; (19)Boiling Point: 392.9 °C at 760 mmHg; (20)Vapour Pressure: 2.22E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/N=C\Nc1ccnc12
(2)InChI: InChI=1/C6H5N3O/c10-6-5-4(1-2-7-5)8-3-9-6/h1-3,7H,(H,8,9,10)
(3)InChIKey: UWMXUDUWVFWJPX-UHFFFAOYAG