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CAS No.: | 155690-79-2 |
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Name: | 6-BROMOPYRIDO[2,3-D]PYRIMIDIN-4(1H)-ONE |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C7H4BrN3O |
Molecular Weight: | 226.032 |
Synonyms: | Pyrido[2,3-d]pyrimidin-4(1H)-one,6-bromo- (9CI);6-Bromopyrido[2,3-d]pyrimidin-4-ol; |
Density: | 2.01 g/cm3 |
Boiling Point: | 396 °C at 760 mmHg |
Flash Point: | 193.3 °C |
PSA: | 58.64000 |
LogP: | 1.08060 |
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The Pyrido[2, 3-d]pyrimidin-4(3H)-one, 6-bromo-, with the CAS registry number 155690-79-2, is also known as 6-Bromopyrido[2, 3-d]pyrimidin-4-ol. This chemical's molecular formula is C7H4BrN3O and molecular weight is 226.03. What's more, its systematic name is 6-Bromopyrido[2, 3-d]pyrimidin-4(1H)-one.
Physical properties about Pyrido[2, 3-d]pyrimidin-4(3H)-one, 6-bromo- are: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.3; (4)ACD/LogD (pH 7.4): 0.3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 34.81; (8)ACD/KOC (pH 7.4): 34.81; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.35 Å2; (13)Index of Refraction: 1.785; (14)Molar Refractivity: 47.27 cm3; (15)Molar Volume: 112.1 cm3; (16)Polarizability: 18.74×10-24 cm3; (17)Surface Tension: 69.2 dyne/cm; (18)Density: 2.01 g/cm3; (19)Flash Point: 193.3 °C; (20)Enthalpy of Vaporization: 64.63 kJ/mol; (21)Boiling Point: 396 °C at 760 mmHg; (22)Vapour Pressure: 1.76E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1c(cnc2c1c(=O)nc[nH]2)Br
(2) InChI: InChI=1/C7H4BrN3O/c8-4-1-5-6(9-2-4)10-3-11-7(5)12/h1-3H,(H,9,10,11,12)
(3) InChIKey: CEIXKKYHWOYPLV-UHFFFAOYAW