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Home> Hot Product Listed M   > MOLPORT-009-758-149
34580-13-7 structure

MOLPORT-009-758-149

Iupac Name:10-(1-methylpiperidin-4-ylidene)-5H-benzo[1,2]cyclohepta[3,4-b]thiophen-4-one
CAS No.:34580-13-7
Molecular Weight:309.43
Molecular Formula:C13H8F2O3 (isomer)
Names and Identifiers
Synonyms

2-{9-bromo-4-methoxy-6-methyl-2h,5h,7h,8h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(3-methoxyphenyl)ethanone hydrobromide AKOS030495644 BG00859398 c21h23br2no5

Inchi
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
InChkey
ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Canonical Smiles
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1
Properties
Melting Point
152-153℃
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 34580-13-7 EC: MOLPORT-009-758-149 ·ECHA C&L Inventory for CAS: CAS: 34580-13-7 EC: MOLPORT-009-758-149
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

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:309.43g/mol
  • Molecular Formula:C13H8F2O3
  • Compound Is Canonicalized:True
  • Exact Mass:309.119
  • Monoisotopic Mass:309.119
  • Complexity:476
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:48.6A^2
  • Heavy Atom Count:22
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB6IABAAAAAAAAAAAAAAAAAASAAAAA8QAAABgAAAACRwAAAHgQAAAAADATF2ASyAYMAAAiM AqBSAAADAIAkCBBIiBkIAMgIIDKglRCEIQAggACoiQcYiMCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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