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Home> Hot Product Listed T   > T6664664
124668-49-1 structure

T6664664

Iupac Name:N,N-dimethylazetidin-3-amine;dihydrochloride
CAS No.:124668-49-1
Molecular Weight:173.081
Molecular Formula:C18H19N3OS2 (isomer)
Names and Identifiers
Synonyms

1-[(3,4-dimethoxyphenyl)methyl]-3-[1-(propan-2-yl)-1h-pyrazolo[3,4-b]pyridin-5-yl]urea MCULE-5715662484 MOLPORT-009-061-246 Z434144632 ZINC48064226

Inchi
InChI=1S/C5H12N2.2ClH/c1-7(2)5-3-6-4-5;;/h5-6H,3-4H2,1-2H3;2*1H
InChkey
DHXXDTCOJUYKOQ-UHFFFAOYSA-N
Canonical Smiles
CN(C)C1CNC1.Cl.Cl
Properties
Vapour
6.701mmHg at 25°C
Refractive Index
1.483
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:173.081g/mol
  • Molecular Formula:C18H19N3OS2
  • Compound Is Canonicalized:True
  • Exact Mass:172.053
  • Monoisotopic Mass:172.053
  • Complexity:57.1
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:15.3A^2
  • Heavy Atom Count:9
  • 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:3
  • CACTVS Substructure Key Fingerprint: AAADccBjAAAGAAAAAAAAAAAAAABYAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACCjBAAQCAAPAAAAA AAAAAAAAAAAAAAAAAIAIAAAAQAAAAAAQAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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