7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

Base Information

• Chemical Name: 7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid
• CAS No.: 116169-42-7
• Molecular Formula: C23H21 F2 N3 O3
• Molecular Weight: 425.43
• DSSTox Substance ID: DTXSID70921950
• Nikkaji Number: J273.777I
• ChEMBL ID: CHEMBL168791
• Mol file: 116169-42-7.mol

Synonyms:116169-42-7;7-(3-amino-3-phenylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid;3-Quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-3-phenyl-1-pyrrolid inyl)-1-cyclopropyl-6,8-diflu;7-(3-Amino-3-Phenylpyrrolidin-1-yl-1-Cyclopropyl-6,8-Difluoro-4-Oxoquinoline-3-Carboxylic Acid;BRN 3576438;7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid;3-Quinolinecarboxylic acid, 1,4-dihydro-7-(3-amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-4-oxo-;CHEMBL168791;SCHEMBL10565951;DTXSID70921950;3-Quinolinecarboxylic acid, 7-(3-amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-;7-(3-Amino-3-phenylpyrrolidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Chemical Property of 7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

Chemical Property:

• Vapor Pressure: 9.76E-17mmHg at 25°C
• Boiling Point: 630°Cat760mmHg
• PKA: 6.40±0.50(Predicted)
• Flash Point: 334.8°C
• PSA: 88.56000
• Density: 1.48g/cm³
• LogP: 4.14240
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 425.15509786
• Heavy Atom Count: 31
• Complexity: 782

Purity/Quality:

3-QUINOLINECARBOXYLIC ACID, 1,4-DIHYDRO-7-(3-AMINO-3-PHENYL-1-PYRROLID INYL)-1-CYCLOPROPYL-6,8-DIFLUORO-4-OXO- 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)F)N4CCC(C4)(C5=CC=CC=C5)N)F)C(=O)O

Technology Process of 7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid

There total 7 articles about 7-(3-Amino-3-phenyl-1-pyrrolidinyl)-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid 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: 83.0%

3-phenyl-3-pyrrolidinamine (116169-48-3) + 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinolin-3-carboxylic acid (94695-52-0) → 7-[(3-amino-3-phenyl)-1-pyrrolidinyl]-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid (116169-42-7)

Guidance literature:

With triethylamine; In acetonitrile; 1.) reflux, 3 h, 2.) room temp., 18 h;

DOI:10.1021/jm00164a060

Reference yield:

3-phenyl-3-pyrrolidinamine (116169-48-3) + 1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinolin-3-carboxylic acid (94695-52-0) + 1,8-diazabicyclo[5.4.0]undec-7-ene (6674-22-2,83329-50-4) → 7-[(3-amino-3-phenyl)-1-pyrrolidinyl]-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid (116169-42-7)

Guidance literature:

With hydrogenchloride; In water; acetonitrile;

Reference yield:

(±)-1-benzyl-3-phenyl-pyrrolidin-3-amine (124563-09-3) → 7-[(3-amino-3-phenyl)-1-pyrrolidinyl]-1-cyclopropyl-6,8-difluoro-1,4-dihydro-4-oxo-3-quinolinecarboxylic acid (116169-42-7)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / 20percent Pd/C / methanol / 18 h / 2585.7 Torr

2: 83 percent / Et₃N / acetonitrile / 1.) reflux, 3 h, 2.) room temp., 18 h

With hydrogen; triethylamine; palladium on activated charcoal; In methanol; acetonitrile;

DOI:10.1021/jm00164a060

upstream raw materials:

3-phenyl-3-pyrrolidinamine

1-cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinolin-3-carboxylic acid

2-phenyl-acrylic acid methyl ester

(±)-1-benzyl-3-phenyl-pyrrolidin-3-amine

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