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Home> Hot Product Listed T   > Thiocyanic acid,[(3R,5S,7aR,11aR)-5-butyldecahydro-7-oxo-1H-pyrrolo[2,1-j]quinolin-3-yl]methylester,...
1182284-28-1 structure

Thiocyanic acid,[(3R,5S,7aR,11aR)-5-butyldecahydro-7-oxo-1H-pyrrolo[2,1-j]quinolin-3-yl]methylester, rel- (9CI)

Iupac Name:(5-fluoro-2-hydroxyphenyl)-piperidin-4-ylmethanone;hydrochloride
CAS No.:1182284-28-1
EINECS(EC#): 244-891-6
Molecular Weight:259.705
Molecular Formula:C14H16N4S (isomer)
Names and Identifiers
Synonyms

1H-Pyrrolo[2,1-j]quinoline, thiocyanic acid deriv. CylindricineG Thiocyanicacid, (5-butyldecahydro-7-oxo-1H-pyrrolo[2,1-j]quinolin-3-yl)methyl ester, (3a,5b,7ab,11aR*)-

Inchi
InChI=1S/C12H14FNO2.ClH/c13-9-1-2-11(15)10(7-9)12(16)8-3-5-14-6-4-8;/h1-2,7-8,14-15H,3-6H2;1H
InChkey
YEBHVJDZJXVENU-UHFFFAOYSA-N
Canonical Smiles
C1CNCCC1C(=O)C2=C(C=CC(=C2)F)O.Cl
Properties
Density
1.01
Melting Point
ca 250℃
Boiling Point
315.5°Cat760mmHg
Computational chemical data
  • Molecular Weight:259.705g/mol
  • Molecular Formula:C14H16N4S
  • Compound Is Canonicalized:True
  • Exact Mass:259.078
  • Monoisotopic Mass:259.078
  • Complexity:253
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:17
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADccByMQAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHwAQCAAADQTBmAwwBoLAAgCI AqBSAAACAAAkIAAIiIEOCMgIJjaClRKEcUAk8BGImYecyOCOAAAAAAAIAAAAAAAAABAAAAAAAAAA AA==
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