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Home> Hot Product Listed 1   > [1,3]Dioxolo[4,5-j]phenanthridinium,5-methyl-
3844-53-9 structure

[1,3]Dioxolo[4,5-j]phenanthridinium,5-methyl-

Iupac Name:ethyl (2S)-2,6-diaminohexanoate dihydrochloride
CAS No.:3844-53-9
EINECS(EC#): 242-828-7
Molecular Weight:247.1626
Molecular Formula:C44H55N5O6 (isomer)
Names and Identifiers
Synonyms

5-methyl-[1,3]dioxolo[4,5-j]phenanthridin-5-ium 8-methyl-13,15-dioxa-8-azatetracyclo[8.7.0.0(2),?.0(1)(2),(1)?]heptadeca-1(17),2,4,6,8,10,12(16)-heptaen-8-ium AC1MZGHU bicolorine Bicolorine (Narcissus) CHEMBL2365889 ZINC1561149

Inchi
InChI=1/C8H18N2O2.2ClH/c1-2-12-8(11)7(10)5-3-4-6-9;;/h7H,2-6,9-10H2,1H3;2*1H/t7-;;/m0../s1
Canonical Smiles
CCOC(=O)C(CCCCN)N.Cl.Cl
Isomers Smiles
CCOC(=O)[C@H](CCCCN)N.Cl.Cl
Properties
Melting Point
150℃ (dec.)
Boiling Point
205.2°Cat760mmHg
Flash Point
273.2°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

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:247.1626g/mol
  • Molecular Formula:C44H55N5O6
  • Exact Mass:246.090183
  • Monoisotopic Mass:246.090183
  • Complexity:128
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:78.3
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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