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Home> Hot Product Listed D   > Dibenzo[b,i]quinolizin-9(14H)-one,1,2,3,5,6,7-hexahydro-2,11,12-trimethoxy-, (2S,14aR)-
123318-82-1 structure

Dibenzo[b,i]quinolizin-9(14H)-one,1,2,3,5,6,7-hexahydro-2,11,12-trimethoxy-, (2S,14aR)-

Iupac Name:(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CAS No.:123318-82-1
Molecular Weight:303.678
Molecular Formula:C22H44O2 (isomer)
Names and Identifiers
Synonyms

(+)-Cohirsine Cohirsine Dibenzo[b,i]quinolizin-9(14H)-one,1,2,3,5,6,7-hexahydro-2,11,12-trimethoxy-, [2S-(2R*,14aS*)]-

Inchi
InChI=1S/C10H11ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18-19H,1H2,(H2,13,15,16)/t3-,4+,6-,9-/m1/s1
InChkey
WDDPHFBMKLOVOX-AYQXTPAHSA-N
Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)CO)O)F)N=C(N=C2N)Cl
Isomers Smiles
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)F)N=C(N=C2N)Cl
Properties
Density
1.47
Melting Point
228-2310C
Boiling Point
°Cat760mmHg
Vapour
3.19E-15mmHg at 25°C
Refractive Index
1.843
Flash Point
183.4°C
HS Code
29349990
Safety and Handling
Risk Statements
25
Safety Statements
45
HazardClass
8
Hazard Note
H300
Transport
UN 2811 6.1 / PGIII
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:303.678g/mol
  • Molecular Formula:C22H44O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.9
  • Exact Mass:303.053
  • Monoisotopic Mass:303.053
  • Complexity:370
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:119A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:4
  • 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: AAADccBzsQAEAAAAAAAAAAAAAAAAAWJAAAAsAAAAAAAAAFgB+AAAHwIQCAAACBzhlwYF8L9MFgCg AQZhZACAgC0REKABUCAoVBCBWAJAyEAeRAgPAALDACCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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