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Home> Hot Product Listed F   > F2024-0726
4605-14-5 structure

F2024-0726

Iupac Name:N'-[3-(3-aminopropylamino)propyl]propane-1,3-diamine
CAS No.:4605-14-5
Molecular Weight:188.319
Molecular Formula:C18H20N4O3 (isomer)
Names and Identifiers
Synonyms

1-(4-(diethylamino)-2-methylphenyl)-3-(1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl)urea AKOS024623015 MCULE-9958417068 MOLPORT-003-397-988

Inchi
InChI=1S/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2
InChkey
ZAXCZCOUDLENMH-UHFFFAOYSA-N
Canonical Smiles
C(CN)CNCCCNCCCN
Properties
Refractive Index
n20/D 1.491(lit.)
Safety and Handling
Risk Statements
34
Safety Statements
26-27-28-36/37/39-45
HazardClass
8
PackingGroup
III
Transport
UN 2735 8/PG 2
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:188.319g/mol
  • Molecular Formula:C18H20N4O3
  • Compound Is Canonicalized:True
  • Exact Mass:188.2
  • Monoisotopic Mass:188.2
  • Complexity:77.7
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:76.1A^2
  • Heavy Atom Count:13
  • 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: AAADceBzgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAALAAAAA AAAAAAAAAAAAAAAAAIAIAAAAAAAAQAAEAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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