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Home> Hot Product Listed A   > AKOS024424218
219861-08-2 structure

AKOS024424218

Iupac Name:(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile;oxalic acid
CAS No.:219861-08-2
Molecular Weight:414.433
Molecular Formula:C21H14BRIN2O3 (isomer)
Names and Identifiers
Synonyms

AK222069 n'-(4-isopropylbenzylidene)-3-(4-(octyloxy)phenyl)-1h-pyrazole-5-carbohydrazide

Inchi
InChI=1S/C20H21FN2O.C2H2O4/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20;3-1(4)2(5)6/h4-9,12H,3,10-11,14H2,1-2H3;(H,3,4)(H,5,6)/t20-;/m0./s1
InChkey
KTGRHKOEFSJQNS-BDQAORGHSA-N
Canonical Smiles
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
Isomers Smiles
CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.C(=O)(C(=O)O)O
Properties
Melting Point
152-153 °C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36
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:414.433g/mol
  • Molecular Formula:C21H14BRIN2O3
  • Compound Is Canonicalized:True
  • Exact Mass:414.159
  • Monoisotopic Mass:414.159
  • Complexity:537
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:111A^2
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OQAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgBQAAAHwAACAAADEThmA4yCIMABgCY BiDSCAIiAAAgAAAIiABICIgJpiKAsRiGMAAkwAEJqA+wwPAOwAACAAAQAACAAAQAACAAAAAAAAAA AA==
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