Brequinar supplier | CasNO.96187-53-0

Name
Brequinar
EINECS
CAS No. 96187-53-0
Article Data5
CAS DataBase
Density 1.319 g/cm³;
Solubility
Melting Point 355-357℃ (N,N-dimethylformamide water )
Formula C₂₃H₁₅F₂NO₂
Boiling Point 550.9 °C at 760 mmHg
Molecular Weight 375.374
Flash Point 287 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Quinolinecarboxylic acid,6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4- yl)-3-methyl-;
PSA 50.19000
LogP 5.85360

Brequinar Specification

The Brequinar, with the CAS registry number 96187-53-0, is also known as 4-Quinolinecarboxylic acid, 6-fluoro-2-(2'-fluoro(1,1'-biphenyl)-4-yl)-3-methyl-. This chemical's molecular formula is C₂₃H₁₅F₂NO₂ and molecular weight is 375.3675. What's more, its IUPAC name is 6-Fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinoline-. This chemical's classification codes are Antineoplastic; Antineoplastic Agents; Enzyme Inhibitors; Immunologic Factors and Immunosuppressive Agents.

Physical properties about Brequinar are: (1)ACD/LogP: 6.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.48; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 50.69; (6)ACD/BCF (pH 7.4): 32.66; (7)ACD/KOC (pH 5.5): 83.54; (8)ACD/KOC (pH 7.4): 53.83; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 39.19 Å²; (13)Index of Refraction: 1.644; (14)Molar Refractivity: 103.11 cm³; (15)Molar Volume: 284.5 cm³; (16)Polarizability: 40.87 × 10^-24cm³; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.319 g/cm³; (19)Flash Point: 287 °C; (20)Enthalpy of Vaporization: 87.45 kJ/mol; (21)Boiling Point: 550.9 °C at 760 mmHg; (22)Vapour Pressure: 5.71E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccccc1c4ccc(c2nc3ccc(F)cc3c(c2C)C(=O)O)cc4
(2) InChI: InChI=1/C23H15F2NO2/c1-13-21(23(27)28)18-12-16(24)10-11-20(18)26-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)25/h2-12H,1H3,(H,27,28)
(3) InChIKey: PHEZJEYUWHETKO-UHFFFAOYAT

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Brequinar

Brequinar Specification

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