CID 6956329

Base Information

• Chemical Name: CID 6956329
• CAS No.: 100986-86-5
• Molecular Formula: C18H20 F N3 O4
• Molecular Weight: 361.373
• Hs Code.: 2934990002
• Metabolomics Workbench ID: 144223
• Mol file: 100986-86-5.mol

Synonyms:

Chemical Property of CID 6956329

Chemical Property:

• Vapor Pressure: 6.7E-14mmHg at 25°C
• Melting Point: 185 °C
• Boiling Point: 571.5°Cat760mmHg
• PKA: 5.19±0.40(Predicted)
• Flash Point: 299.4°C
• PSA: 75.01000
• Density: 1.48g/cm³
• LogP: 1.54690
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 361.14378429
• Heavy Atom Count: 26
• Complexity: 628

Purity/Quality:

98%min ^*data from raw suppliers

(R)-Ofloxacin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[NH+](CC4)C)F)C(=O)[O-]
• Isomeric SMILES: C[C@@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[NH+](CC4)C)F)C(=O)[O-]
• Uses: Fluorinated quinolone antibacterial. An enantiomer of Levofloxacin (L360000).

Technology Process of CID 6956329

There total 14 articles about CID 6956329 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 82.0%

1-methyl-piperazine (109-01-3) + (+)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido<1,2,3-de><1,4>benzoxazine-6-carboxylic acid (110548-07-7) → (R)-ofloxacin (100986-86-5,83380-47-6)

Guidance literature:

With pyridine; In diethyl ether;

Reference yield: 34.23%

ofloxacin (82419-36-1,83380-47-6) → levofloxacin (100986-85-4,83380-47-6) + (R)-ofloxacin (100986-86-5,83380-47-6)

Guidance literature:

With Bis(2-ethylhexyl)phosphoric acid; sodium dodecyl-sulfate; O,O'-dibenzoyl-L-tartaric acid; In octanol; water; at 20 ℃; for 4h; pH=7; optical yield given as %ee; enantioselective reaction; Reflux; Resolution of racemate;

DOI:10.1002/chir.22067

Reference yield:

ofloxacin (82419-36-1,83380-47-6) → levofloxacin (100986-85-4,83380-47-6) + (R)-ofloxacin (100986-86-5,83380-47-6)

Guidance literature:

pH=7; Reagent/catalyst; Resolution of racemate;

DOI:10.1039/c3ra43251c

upstream raw materials:

1-methyl-piperazine

(+)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido<1,2,3-de><1,4>benzoxazine-6-carboxylic acid BF2-chelate

(+)-9,10-difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido<1,2,3-de><1,4>benzoxazine-6-carboxylic acid

ofloxacin

Refernces

• 1、 Li, Ling,Xue, Xuqi,Zhang, Huige,Lv, Wenjuan,Qi, Shengda,Du, Hongying,Manyande, Anne,Chen, Hongli. "In-situ and one-step preparation of protein film in capillary column for open tubular capillary electrochromatography enantioseparation". supporting information. p. 2139 - 2142. Retrieved 2021/04/07.
• 2、 Zhao, Baojing,Li, Lan,Wang, Yuting,Zhou, Zhiming. "Preparation of polar group derivative β-cyclodextrin bonded hydride silica chiral stationary phases and their chromatography separation performances". . p. 643 - 649. Retrieved 2018/11/27.