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| CAS No.: | 161836-12-0 |
|---|---|
| Name: | 7-Bromo-1,3-dihydro-imidazo[4,5-c]pyridin-2-one |
| Molecular Structure: | |
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| Formula: | C6H4BrN3O |
| Molecular Weight: | 214.021 |
| Synonyms: | 7-Bromo-1,3-dihydroimidazo[4,5-c]pyridin-2-one; |
| Density: | 1.837 g/cm3 |
| Boiling Point: | 188.9 °C at 760 mmHg |
| Flash Point: | 68.1 °C |
| PSA: | 61.54000 |
| LogP: | 1.01370 |
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Specification
The 7-Bromo-1,3-dihydroimidazo[4,5-c]pyridin-2-one with the cas number 161836-12-0 is also called 2H-Imidazo[4,5-c]pyridin-2-one,7-bromo-1,3-dihydro-. The systematic name is 7-bromo-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one. Its molecular formula is C6H4BrN3O.
The properties of the chemical are: (1)ACD/LogP: 0.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.09; (5)ACD/BCF (pH 5.5): 3.66; (6)ACD/BCF (pH 7.4): 3.99; (7)ACD/KOC (pH 5.5): 85.86; (8)ACD/KOC (pH 7.4): 93.75; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.44Å2; (13)Index of Refraction: 1.636; (14)Molar Refractivity: 41.81 cm3; (15)Molar Volume: 116.4 cm3; (16)Polarizability: 16.57×10-24cm3; (17)Surface Tension: 57.4 dyne/cm; (18)Enthalpy of Vaporization: 42.51 kJ/mol; (19)Vapour Pressure: 0.585 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c2c(cnc1)NC(=O)N2
(2)InChI: InChI=1/C6H4BrN3O/c7-3-1-8-2-4-5(3)10-6(11)9-4/h1-2H,(H2,9,10,11)
(3)InChIKey: LACRAZSEDWFGFM-UHFFFAOYAH