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Home> Hot Product Listed F   > F5017-1100
116505-53-4 structure

F5017-1100

Iupac Name:4-[4-(2-chloroethylamino)phenyl]butanoic acid
CAS No.:116505-53-4
Molecular Weight:241.71394
Molecular Formula:C21H21FN4O2 (isomer)
Names and Identifiers
Synonyms

AKOS024490275 MCULE-6253874656 MOLPORT-019-918-826 n-((1-((2,5-dimethylfuran-3-yl)methyl)piperidin-4-yl)methyl)naphthalene-1-sulfonamide VU0629794-1 ZINC43954275

Inchi
InChI=1/C12H16ClNO2/c13-8-9-14-11-6-4-10(5-7-11)2-1-3-12(15)16/h4-7,14H,1-3,8-9H2,(H,15,16)
Canonical Smiles
C1=CC(=CC=C1CCCC(=O)O)NCCCl
Properties
Vapour
5.32E-08mmHg at 25°C
Refractive Index
1.58
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:241.71394g/mol
  • Molecular Formula:C21H21FN4O2
  • XLogP3-AA:2.9
  • Exact Mass:241.086956
  • Monoisotopic Mass:241.086956
  • Complexity:203
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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