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Home> Hot Product Listed 1   > 1,3-Dioxolo[4,5-g]isoquinoline,5-(1,1-dimethylpentyl)-, hydrochloride (1:1)
106463-17-6 structure

1,3-Dioxolo[4,5-g]isoquinoline,5-(1,1-dimethylpentyl)-, hydrochloride (1:1)

Iupac Name:5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrochloride
CAS No.:106463-17-6
Molecular Weight:408.51200
Molecular Formula:C30H52O2 (isomer)
Names and Identifiers
Synonyms

1-(1,1-Dimethylpentyl)-6,7-methylenedioxyisoquinoline, hydrochloride 1,3-Dioxolo[4,5-g]isoquinoline,5-(1,1-dimethylpentyl)-, hydrochloride (8CI,9CI)

Inchi
InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H
InChkey
ZZIZZTHXZRDOFM-UHFFFAOYSA-N
Canonical Smiles
CCOC1=CC=CC=C1OCCNC(C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
Properties
Density
1.041
Melting Point
228-230ºC
Boiling Point
493.4°C at 760 mmHg
Vapour
3.79E-14mmHg at 25°C
Alpha
D24 -4.0° (c = 0.35 in methanol)
HS Code
29350090
Safety and Handling
Risk Statements
22-36/37/38
Safety Statements
26
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:408.51200g/mol
  • Molecular Formula:C30H52O2
  • Compound Is Canonicalized:True
  • Exact Mass:444.149
  • Monoisotopic Mass:444.149
  • Complexity:539
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:108A^2
  • Heavy Atom Count:29
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQQAAADCzh2AYyB4LABAKA AiBCAHBCCBAgIAAIiJoOiIgPJiKEsRuHOCKk0BGaqAeQwKAOIAAAgAAAYABAAAEAAADAAAAAAAAA AA==
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