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| CAS No.: | 96187-53-0 |
|---|---|
| Name: | Brequinar |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C23H15F2NO2 |
| Molecular Weight: | 375.374 |
| Synonyms: | 4-Quinolinecarboxylic acid,6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4- yl)-3-methyl-; |
| Density: | 1.319 g/cm3; |
| Melting Point: | 355-357℃ (N,N-dimethylformamide water ) |
| Boiling Point: | 550.9 °C at 760 mmHg |
| Flash Point: | 287 °C |
| PSA: | 50.19000 |
| LogP: | 5.85360 |
- 99170-93-1N-Methyl-2-oxazolamine
- 97730-31-9(S)-4'-(2-Methylbutyl)Biphenyl-4-Carbonitrile
- 98020-47-46-Amino-5-nitro-2-thio-uracil
- 97271-97-12-AMINO-3-NITRO-BENZALDEHYDE
- 97484-76-91-(prop-2-ynyl)-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
- 97484-75-81-allyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
- 98025-62-8(5-METHYL-[1,3,4]THIADIAZOL-2-YL)-HYDRAZINE
- 99724-17-1Dimethyl-pyrrolidin-3-ylmethyl-amine
- 97484-82-71-allyl-7-methyl-1H-pyrido[2,3-d][1,3]oxazine-2,4-dione
- 96949-46-12,4-dichloro-5-iodo-6-methylpyrimidine
- Total:33 Page 1 of 1 1
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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 × 10-24 cm3; (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