Levofloxacin-d8 - ≥98 atom% D,≥95% , CAS No.1217716-71-6

CAS: 1217716-71-6 Cat. No.: L343298 Molecular Weight: 369.42

GRADE & PURITY ≥98 atom% D,≥95%

Synonyms

(-)-(S)-9-Fluoro-2,3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl-d8)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic Acid Hemihydrate | AKOS030254446 | DTXSID20675991 | 1217716-71-6 | HY-B0330S | Levofloxacin-d8 | (2S)-7-fluoro-2-methyl-6-(2,2,3,3,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Levofloxacin-d8 is a labelled S-(-)-Form of Ofloxacin. It is an antibiotic used against gram-negative organisms.

Specifications

Synonyms

(-)-(S)-9-Fluoro-2, 3-dihydro-3-methyl-10-(4-methyl-1-piperazinyl-d8)-7-oxo-7H-pyrido[1, 2, 3-de]-1, 4-benzoxazine-6-carboxylic Acid Hemihydrate | AKOS030254446 | DTXSID20675991 | 1217716-71-6 | HY-B0330S | Levofloxacin-d8 | (2S)-7-fluoro-2-methyl-6-(2, 2, 3, 3,

Specifications & Purity

≥98 atom% D, ≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D, ≥95%

Names and Identifiers

• Pubchem Sid: 504770785
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770785
• Canonical Smiles: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O
• IUPAC Name: (2S)-7-fluoro-2-methyl-6-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• InChIKey: GSDSWSVVBLHKDQ-FMBBTWBHSA-N
• INCHI: 1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1/i3D2,4D2,5D2,6D2
• Isomeric SMILES: [2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])C2=C(C=C3C4=C2OC[C@@H](N4C=C(C3=O)C(=O)O)C)F)([2H])[2H])[2H]
• Alternate CAS: 100986-85-4（unlabelled）
• Molecular Weight: 369.42
• Reaxy-Rn: 3657947
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3657947&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Quinoline carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Quinoline carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinoline carboxylic acids
• Alternative Parents: Fluoroquinolones N-arylpiperazines Aminoquinolines and derivatives Hydroquinolones Haloquinolines Benzoxazines Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines Alkyl aryl ethers N-methylpiperazines Aryl fluorides Benzenoids Vinylogous amides Heteroaromatic compounds Amino acids Trialkylamines Carboxylic acids Oxacyclic compounds Azacyclic compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinoline-3-carboxylic acid - Fluoroquinolone - N-arylpiperazine - Aminoquinoline - Haloquinoline - Dihydroquinolone - Benzoxazine - Dihydroquinoline - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Alkyl aryl ether - N-methylpiperazine - N-alkylpiperazine - Aryl fluoride - Aryl halide - 1,4-diazinane - Piperazine - Pyridine - Benzenoid - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Oxacycle - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Organooxygen compound - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in DMSO
• Melt Point(°C): 222-224° C (Predicted)
• Molecular Weight: 369.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 369.194 Da
• Monoisotopic Mass: 369.194 Da
• Topological Polar Surface Area: 73.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 634.000
• Isotope Atom Count: 8
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Junlie Zhou, Jianglin Kang, Chunyan Lin, Qi Xu, Wanrong Yang, Ke Fan, Jinrong Li.  (2024)  Antibiotics in Surface Sediments from the Anning River in Sichuan Province, China: Occurrence, Distribution, and Risk Assessment.  Toxics,  12  (6): (411).  [PMID:38922091] [10.3390/toxics12060411]