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Home> Hot Product Listed T   > T6812378
135729-62-3 structure

T6812378

Iupac Name:(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,
6-tetrahydro-3H-benzo[de]isoquinolin-1-one hydrochloride
CAS No.:135729-62-3
Molecular Weight:332.8676
Molecular Formula:C15H21N3O4 (isomer)
Names and Identifiers
Synonyms

MCULE-6776063217 MOLPORT-009-568-980 n-(5-fluoro-2,3-dihydro-1h-inden-1-yl)cyclobutanecarboxamide Z809527284

Inchi
InChI=1/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17+;/m0./s1
Canonical Smiles
C1CC2CN(C(=O)C3=C2C(=CC=C3)C1)C4CN5CCC4CC5.Cl
Isomers Smiles
C1C[C@@H]2CN(C(=O)C3=C2C(=CC=C3)C1)[C@@H]4CN5CCC4CC5.Cl
Properties
Melting Point
>290°C
Vapour
5.07E-09mmHg at 25°C
Alpha
D25 -94.1° (c = 0.4 in water)
HS Code
29339900
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 135729-62-3 EC: T6812378 ·ECHA C&L Inventory for CAS: CAS: 135729-62-3 EC: T6812378
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:332.8676g/mol
  • Molecular Formula:C15H21N3O4
  • Exact Mass:332.165541
  • Monoisotopic Mass:332.165541
  • Complexity:456
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:23.6
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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