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| CAS No.: | 100331-89-3 |
|---|---|
| Name: | 8-BENZYLOXY-5-(2-BROMOACETYL)-2-HYDROXYQUINOLINE |
| Molecular Structure: | |
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| Formula: | C18H14BrNO3 |
| Molecular Weight: | 372.218 |
| Synonyms: | 2(1H)-Quinolinone,5-(bromoacetyl)-8-(phenylmethoxy)- (9CI);5-(2-Bromo-1-oxoethyl)-8-benzyloxy-2(1H)-quinolinone;5-Bromoacetyl-8-benzyloxycarbostyril;8-(Benzyloxy)-5-(bromoacetyl)quinolin-2(1H)-one;8-Benzyloxy-5-(2-Bromoacetyl)-1H-quinolin-2-one; |
| EINECS: | 675-817-4 |
| Density: | 1.48 g/cm3 |
| Boiling Point: | 602.645 °C at 760 mmHg |
| Flash Point: | 318.268 °C |
| Appearance: | Off-white solid |
| PSA: | 59.42000 |
| LogP: | 4.09700 |
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Specification
The 2(1H)-Quinolinone,5-(2-bromoacetyl)-8-(phenylmethoxy)-, with the CAS registry number 100331-89-3, has the systematic name of 8-(benzyloxy)-5-(bromoacetyl)quinolin-2(1H)-one. It is also called ethanone, 2-bromo-1-[2-hydroxy-8-(phenylmethoxy)-5-quinolinyl]-. And the molecular formula of the chemical is C18H14BrNO3.
The characteristics of 2(1H)-Quinolinone,5-(2-bromoacetyl)-8-(phenylmethoxy)- are as followings: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 209; (6)ACD/BCF (pH 7.4): 208; (7)ACD/KOC (pH 5.5): 1591; (8)ACD/KOC (pH 7.4): 1590; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.638; (14)Molar Refractivity: 90.435 cm3; (15)Molar Volume: 251.503 cm3; (16)Polarizability: 35.851×10-24cm3; (17)Surface Tension: 54.197 dyne/cm; (18)Density: 1.48 g/cm3; (19)Flash Point: 318.268 °C; (20)Enthalpy of Vaporization: 89.655 kJ/mol; (21)Boiling Point: 602.645 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCC(=O)c3ccc(OCc1ccccc1)c2c3\C=C/C(=O)N2
(2)InChI: InChI=1/C18H14BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22)
(3)InChIKey: RVHSDLUBNZBRMH-UHFFFAOYAY