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Home> Hot Product Listed T   > T6646118
160738-57-8 structure

T6646118

Iupac Name:1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CAS No.:160738-57-8
Molecular Weight:375.4
Molecular Formula:C10H9FN4O (isomer)
Names and Identifiers
Synonyms

2-[(1-methyl-1h-imidazol-2-yl)sulfanyl]-n-[1-(5-methylfuran-2-yl)ethyl]acetamide MCULE-3742743449 MOLPORT-009-105-178 Z850754028

Inchi
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
InChkey
XUBOMFCQGDBHNK-UHFFFAOYSA-N
Canonical Smiles
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
Properties
Melting Point
162
Vapour
1.73E-16mmHg at 25°C
Refractive Index
1.616
HS Code
29419000
Safety and Handling
Risk Statements
36/37/38
Safety Statements
26-27-36/37/39
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:375.4g/mol
  • Molecular Formula:C10H9FN4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.7
  • Exact Mass:375.159
  • Monoisotopic Mass:375.159
  • Complexity:653
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:82.1A^2
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OQAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmA4yzoPABgCI AqTWSACCCAAlIAAAiIENTMgOZj7M9NuVcahk8BHY+cea2bOeCAABAAQCEAAQAAIACAQgAAAAAAAA AA==
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