6-Bromo-1,4-dihydro-7-fluoro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester - CAS 934161-50-9
Catalog: |
BB055268 |
Product Name: |
6-Bromo-1,4-dihydro-7-fluoro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester |
CAS: |
934161-50-9 |
Synonyms: |
6-Bromo-1,4-dihydro-7-fluoro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester; ethyl 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylate; 6-Bromo-1,4-dihydro-7-fluoro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic A; 6-Bromo-7-fluoro-1-((S)-1-hydroxymethyl-2-methylpropyl)-4-oxo-1,4-dihydro- quinoline-3-carboxylic acid ethyl ester |
IUPAC Name: | ethyl 6-bromo-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylate |
Description: | Used in the preparation of anti-HIV compounds. |
Molecular Weight: | 400.24 |
Molecular Formula: | C17H19BrFNO4 |
Canonical SMILES: | CCOC(=O)C1=CN(C2=CC(=C(C=C2C1=O)Br)F)C(CO)C(C)C |
InChI: | InChI=1S/C17H19BrFNO4/c1-4-24-17(23)11-7-20(15(8-21)9(2)3)14-6-13(19)12(18)5-10(14)16(11)22/h5-7,9,15,21H,4,8H2,1-3H3/t15-/m1/s1 |
InChI Key: | WEVZXJJVJXHULG-OAHLLOKOSA-N |
Solubility: | Dichloromethane, Ethyl Acetate, Methanol |
Complexity: | 525 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 1 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 399.04815 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 399.04815 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 66.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.6 |
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