Alatrofloxacin

Base Information

• Chemical Name: Alatrofloxacin
• CAS No.: 146961-76-4
• Deprecated CAS: 157182-32-6
• Molecular Formula: C26H25 F3 N6 O5
• Molecular Weight: 558.51
• UNII: 7QVV6I50DT
• DSSTox Substance ID: DTXSID4057893
• Wikipedia: Alatrofloxacin
• Wikidata: Q76280367
• NCI Thesaurus Code: C79898
• ChEMBL ID: CHEMBL1201197
• Mol file: 146961-76-4.mol

Synonyms:alatrofloxacin;alatrofloxacin mesylate;CP 116,517;CP 116517;CP-116,517;CP-116517;Trovan

Chemical Property of Alatrofloxacin

Chemical Property:

• Vapor Pressure: 8.88E-32mmHg at 25°C
• Boiling Point: 863.2°C at 760 mmHg
• PKA: 5.80±0.70(Predicted)
• Flash Point: 475.8°C
• Density: 1.57g/cm³
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 558.18385241
• Heavy Atom Count: 40
• Complexity: 1080

Purity/Quality:

95-99% ^*data from raw suppliers

7-[(1R,5S)-6-([(2S)-1-([(2S)-2-AMINOPROPANOYL]AMINO)-1-OXOPROPAN-2-YL]AMINO)-3-AZABICYCLO[3.1.0]HEXAN-3-YL]-1-(2,4-DIFLUOROPHENYL)-6-FLUORO-4-OXO-1,8-NAPHTHYRIDINE-3-CARBOXYLIC?ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C(=O)NC(C)C(=O)NC1C2C1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N
• Isomeric SMILES: C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N