6-Chloro-1-ethyl-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic Acid - CAS 70458-73-0
Catalog: |
BB062302 |
Product Name: |
6-Chloro-1-ethyl-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic Acid |
CAS: |
70458-73-0 |
Synonyms: |
6-Chloro-1-ethyl-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; 6-chloro-1-ethyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid; 1-ethyl-6-chloro-7-(4-methyl-1-piperazinyl)-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid |
IUPAC Name: | 6-chloro-1-ethyl-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid |
Description: | 6-Chloro-1-ethyl-1,4-dihydro-7-(4-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic Acid is used in the preparation of therapeutic diphosphonates. |
Molecular Weight: | 349.82 |
Molecular Formula: | C17H13ClN3O3 |
Canonical SMILES: | CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)Cl)C(=O)O |
InChI: | InChI=1S/C17H20ClN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24) |
InChI Key: | UXZAUKKRNYGBEI-UHFFFAOYSA-N |
References: | Hartmann, John F. et al., U.S. 16pp.(1998). |
Complexity: | 545 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 349.1193192 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 349.1193192 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 64.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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