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Home> Hot Product Listed Z   > ZINC50380602
9010-69-9 structure

ZINC50380602

Iupac Name:zinc;1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CAS No.:9010-69-9
Molecular Weight:668.28
Molecular Formula:C17H19N3O2 (isomer)
Names and Identifiers
Synonyms

MCULE-8189512737 MOLPORT-010-410-146 n-ethyl-n-(naphthalen-2-yl)-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide Z959941218

Inchi
InChI=1S/2C20H30O2.Zn/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2
InChkey
MXODCLTZTIFYDV-UHFFFAOYSA-L
Canonical Smiles
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.[Zn+2]
Safety and Handling
HazardClass
4.1
PackingGroup
III
Transport
2714
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 9010-69-9 EC: ZINC50380602 ·ECHA C&L Inventory for CAS: CAS: 9010-69-9 EC: ZINC50380602
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:668.28g/mol
  • Molecular Formula:C17H19N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:666.363
  • Monoisotopic Mass:666.363
  • Complexity:536
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:80.3A^2
  • Heavy Atom Count:45
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:8
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
  • CACTVS Substructure Key Fingerprint: AAADcfB8OAAAAAACAAAAAAAAAAAAAAAAAAAwYIECAAAAAACAAAAAGgAAAAAADwCAgAACCAAAAACI AiDSCAAAAAAgAAAACAEAAAgIABIAAQAAAAAEgAAIgAOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAA AA==
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