Levofloxacin - Moligand™, anhydrous, ≥98% , CAS No.100986-85-4

CAS: 100986-85-4 Cat. No.: L473790 Formula: C₁₈H₂₀FN₃O₄ Molecular Weight: 361.37 EC Number: 600-146-0

GRADE & PURITY Anhydrous Grade, Moligand™, ≥98%

Synonyms

1-bromo-2-trifluoromethyl benzene | o,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene | GTPL10911 | KBio2_002199 | Levofloxacinum [INN-Latin] | MP 376 | 1-Fluoro-3-nitrobenzene, purum, >=97.0% (GC) | MLS001423977 | SPBio_001891 | (-)-Ofloxacin | LEVOFLOXACIN |

Storage

Room temperature

Overview

Description

Levofloxacin is a broad-spectrum antibiotic used in pharmacokinetic , antibiotic resistance , and resistance prevention studies. Antibiotic against bacterial respiratory tract infections.

Specifications

Synonyms

1-bromo-2-trifluoromethyl benzene | o,.alpha.,.alpha.,.alpha.-Tetrafluorotoluene | GTPL10911 | KBio2_002199 | Levofloxacinum [INN-Latin] | MP 376 | 1-Fluoro-3-nitrobenzene, purum, >=97.0% (GC) | MLS001423977 | SPBio_001891 | (-)-Ofloxacin | LEVOFLOXACIN |

Specifications & Purity

Moligand™, anhydrous, ≥98%

Storage

Room temperature

Grade

Anhydrous Grade, Moligand™

Purity

≥98%

Names and Identifiers

Pubchem Sid

504757327

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757327

Canonical Smiles

CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O

IUPAC Name

(2S)-7-fluoro-2-methyl-6-(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-JTQLQIEISA-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

Isomeric SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O

RTECS

UU8815550

Molecular Weight

361.37

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 Haloquinolines Hydroquinolones Aminoquinolines and derivatives Benzoxazines Hydroquinolines Pyridinecarboxylic acids Dialkylarylamines N-methylpiperazines Alkyl aryl ethers Benzenoids Aryl fluorides Heteroaromatic compounds Vinylogous amides Amino acids Trialkylamines Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organopnictogen compounds
• 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 - Tertiary aliphatic/aromatic amine - Dialkylarylamine - N-alkylpiperazine - N-methylpiperazine - Alkyl aryl ether - Benzenoid - Pyridine - Aryl fluoride - Piperazine - Aryl halide - 1,4-diazinane - Vinylogous amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Amino acid - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - 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: quinolone antibiotic - fluoroquinolone antibiotic - ofloxacin

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

• Specific Rotation[α]: -66° (C=5,CHCl3)
• Melt Point(°C): 224 °C
• Molecular Weight: 361.400 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 361.144 Da
• Monoisotopic Mass: 361.144 Da
• Topological Polar Surface Area: 73.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 634.000
• Isotope Atom Count: 0
• 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