Basic information
- CAS
100490-36-6- Standard SMILES
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1- InChIKey
WUWFMDMBOJLQIV-UHFFFAOYSA-N- Molecular formula
- C19H15F3N4O3
- Average molar mass
- 404.3 g/mol
- Monoisotopic mass
- 404.109625
Overview
7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a monocarboxylic acid, an amino acid, an organofluorine compound, an aminopyrrolidine, a primary amino compound, a tertiary amino compound, a 1,8-naphthyridine derivative and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.
Names & identifiers
- Preferred name
- Tosufloxacin
- IUPAC
- 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
- English name
- TOSUFLOXACIN TOSILATE
- Molecular formula
- C19H15F3N4O3
- Molecular weight
- 404.34
Names & synonyms
Tosufloxacin100490-36-6Abbott 61827Abbott-61827A 618277-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acidA 67107A-61827tosufloxacinetosufloxacinoGHJ553KQPS
Show more names
Ozexa67107a61827A-60969ToskisasinAids007807Aids-007807abbott61827WUWFMDMBOJLQIV-UHFFFAOYSA-N
CHEBI:77581A-67107DTXSID2044135T-3262TFLX7-(3-amino-1-pyrrolidinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-1,8-naphthyridine-3-carboxylic acidtosufloxacinumRefChem:190480
Database identifiers
- CAS
100490-36-6、1400591-39-0- PubChem CID
- 5517
- DTXSID
DTXSID2044135- ChEMBL
CHEMBL273348- ChEBI
CHEBI:77581- UNII
- GHJ553KQPS
- Nikkaji
- J243.072J
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 708
Experimental & physicochemical properties
Drugs
Pharmaceuticals -> Anti infectives for systemic use -> Antibacterials for systemic use
Pharmaceuticals -> Antibiotics
Physicochemical properties
- Boiling point
- 614.4 · 614.4±55.0 °C(Predicted)
- Density
- 1.558 · 1.558±0.06 g/cm3(Predicted)
- pka
- 5.79 · 5.79±0.70(Predicted)
- InChI
- InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)
- InChIKey
- WUWFMDMBOJLQIV-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=C(F)C=C2F)C2C(=CC(F)=C(N3CCC(N)C3)N=2)C(=O)C(C(O)=O)=C1
- CAS DataBase Reference
- 100490 · 100490-36-6(CAS DataBase Reference)
- FDA UNII
- 553 KQPS · GHJ553KQPS
Chemistry & industry
Pharmacology
ATC Code
S - Sensory organs
J - Antiinfectives for systemic use
QS - Sensory organs
QJ - Antiinfectives for systemic use
Applications
UsesTosufloxacin Tosilate (CAS# 100490-36-6) was identified in a Haemophilus influenza clone ST422.
Upstream & downstream products
Upstream raw materials
Suppliers18 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
上海艾梯西生物科技有限公司18721763493
陕西麟邦实业有限公司17709134430 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
成都圣美凯生物科技有限公司028-85157043 15882256948 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
ChemeGen 中国18818260767 · [email protected]
重庆卡兰医药有限公司[email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
河南凯美优科技有限公司0372-15803728682 15803728682 · [email protected]
南京世洲生物科技有限公司18351873721 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Additional notes
DefinitionChEBI: 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively. It is a 1,8-naphthyridine derivative, an amino acid, a monocarboxylic acid, an organofluorine compound, an aminopyrrolidine, a tertiary amino compound, a primary amino compound and a quinolone antibiotic. It is a conjugate base of a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium.
Related reactions
1 records
Compound notes
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