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Home> Hot Product Listed F   > F5317-0481
105400-81-5 structure

F5317-0481

Iupac Name:2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CAS No.:105400-81-5
Molecular Weight:191.23
Molecular Formula:C15H15N3OS2 (isomer)
Names and Identifiers
Synonyms

AKOS024506444 BG00645065 MCULE-5829955402 MOLPORT-009-730-426 n-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide n-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide n-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide STL408492 VU0641650-1 ZINC16848053

Inchi
InChI=1S/C11H13NO2/c13-11(14)7-10-9-4-2-1-3-8(9)5-6-12-10/h1-4,10,12H,5-7H2,(H,13,14)
InChkey
BUAVPRGEIAVFBF-UHFFFAOYSA-N
Canonical Smiles
C1CNC(C2=CC=CC=C21)CC(=O)O
Properties
Melting Point
248-251 °C
Vapour
1.12E-06mmHg at 25°C
Refractive Index
1.553
Safety and Handling
Risk Statements
22
Safety Statements
S24/25
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:191.23g/mol
  • Molecular Formula:C15H15N3OS2
  • Compound Is Canonicalized:True
  • Exact Mass:191.095
  • Monoisotopic Mass:191.095
  • Complexity:217
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.3A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQCAAADCjBmAQwCILAAgCI AiDSCACCAAAgAAAIiIEIBIgIIDqAkRGEYAhmkACIiAeYyLCOgAAAAAAQAAAAAAAAACAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-512-63006936
  • Tel:+86-21-62960152,61525205,61538832,61538837
  • Fax:
  • Tel:0086-21-50563169
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