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Home> Hot Product Listed Z   > ZINC50473423
609822-00-6 structure

ZINC50473423

Iupac Name:2,8-dimethylquinoline-4-carboxylic acid
CAS No.:609822-00-6
Molecular Weight:201.225
Molecular Formula:C19H20N2O2 (isomer)
Names and Identifiers
Synonyms

3,3-dicyclopropyl-n-{3-[(2-oxopiperidin-1-yl)methyl]phenyl}propanamide MCULE-3964837311 MOLPORT-010-250-423 Z960056072

Inchi
InChI=1S/C12H11NO2/c1-7-4-3-5-9-10(12(14)15)6-8(2)13-11(7)9/h3-6H,1-2H3,(H,14,15)
InChkey
CAWHKRVQNJNMNW-UHFFFAOYSA-N
Canonical Smiles
CC1=CC=CC2=C1N=C(C=C2C(=O)O)C
Properties
Refractive Index
1.646
Safety and Handling
HazardClass
IRRITANT
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:201.225g/mol
  • Molecular Formula:C19H20N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:201.079
  • Monoisotopic Mass:201.079
  • Complexity:254
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2A^2
  • Heavy Atom Count:15
  • 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAACAAADAiBngAyyPIIEgCo AyTyTACCgCAlAiAImCEwbNgIJvLAlZGEcQhkwAHI2Ye8yPCOgAACAAACAAAAAAQAAAQAAAAAAAAA AA==
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