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| CAS No.: | 69304-49-0 |
|---|---|
| Name: | (E)-5-(2-BROMOVINYL)URACIL |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C6H5BrN2O2 |
| Molecular Weight: | 217.022 |
| Synonyms: | 2,4(1H,3H)-Pyrimidinedione,5-(2-bromoethenyl)-, (E)-;(E)-5-(2-Bromovinyl)uracil;5-[(1E)-2-Bromoethenyl]-2,4(1H,3H)-pyrimidinedione; |
| Density: | 1.881 g/cm3 |
| Melting Point: | 189-194 °C (dec.)(lit.) |
| PSA: | 65.72000 |
| LogP: | 0.42880 |
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- Total:29 Page 1 of 1 1
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Specification
The 5-[(1E)-2-Bromoethenyl]-2,4(1H,3H)-pyrimidinedione, with the CAS registry number 69304-49-0, is also known as (E)-5-(2-Bromovinyl)uracil. It belongs to the product categories of Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrimidines; Pyrimidines Heterocyclic Building Blocks; C6 to C8; Chemical Synthesis. This chemical's molecular formula is C6H5BrN2O2 and molecular weight is 217.02. What's more, its systematic name is 5-[(E)-2-Bromovinyl]-2,4(1H,3H)-pyrimidinedione. Its classification code is Mutation data.
Physical properties of 5-[(1E)-2-Bromoethenyl]-2,4(1H,3H)-pyrimidinedione are: (1)ACD/LogP: 0.193; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): -0.20; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 29.79; (8)ACD/KOC (pH 7.4): 12.29; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.685; (14)Molar Refractivity: 43.849 cm3; (15)Molar Volume: 115.363 cm3; (16)Polarizability: 17.383×10-24cm3; (17)Surface Tension: 68.5 dyne/cm; (18)Density: 1.881 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(=O)[nH]c(=O)[nH]1)/C=C/Br
(2)Std. InChI: InChI=1S/C6H5BrN2O2/c7-2-1-4-3-8-6(11)9-5(4)10/h1-3H,(H2,8,9,10,11)/b2-1+
(3)Std. InChIKey: BLXGZIDBSXVMLU-OWOJBTEDSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 2gm/kg (2000mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE | Kiso to Rinsho. Clinical Report. Vol. 24, Pg. 919, 1990. |