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| CAS No.: | 55405-67-9 |
|---|---|
| Name: | 3-Bromo-pyrazolo[1,5-a]pyrimidine |
| Molecular Structure: | |
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| Formula: | C6H4BrN3 |
| Molecular Weight: | 198.022 |
| Synonyms: | 3-Bromopyrazolo[1,5-a]pyrimidine; |
| Density: | 1.89 g/cm3 |
| Melting Point: | 158-159ºC |
| Hazard Symbols: | T |
| Risk Codes: | 25-36/37/38 |
| Safety: | 26 |
| PSA: | 30.19000 |
| LogP: | 1.49180 |
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Specification
The 3-Bromo-pyrazolo[1, 5-a]pyrimidine, with the CAS registry number 55405-67-9, is also known as Pyrazolo[1, 5-a]pyrimidine, 3-bromo-. This chemical's molecular formula is C6H4BrN3 and molecular weight is 198.0200. What's more, its IUPAC name is 3-Bromopyrazolo[1, 5-a]pyrimidine.
Physical properties about 3-Bromo-pyrazolo[1, 5-a]pyrimidine are: (1)ACD/LogP: 1.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.08; (4)ACD/LogD (pH 7.4): 1.08; (5)ACD/BCF (pH 5.5): 3.92; (6)ACD/BCF (pH 7.4): 3.92; (7)ACD/KOC (pH 5.5): 92.56; (8)ACD/KOC (pH 7.4): 92.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.19 Å2; (13)Index of Refraction: 1.751; (14)Molar Refractivity: 42.71 cm3; (15)Molar Volume: 104.6 cm3; (16)Polarizability: 16.93×10-24 cm3; (17)Surface Tension: 61.8 dyne/cm; (18)Density: 1.89 g/cm3.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cnc2c(cnn2c1)Br
(2) InChI: InChI=1/C6H4BrN3/c7-5-4-9-10-3-1-2-8-6(5)10/h1-4H
(3) InChIKey: MFJWRPLBWPDHGV-UHFFFAOYAT