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5-amino-6-chloro-7-ethyl-2,3-dimethoxyquinoxaline structure
5-amino-6-chloro-7-ethyl-2,3-dimethoxyquinoxaline structure

5-amino-6-chloro-7-ethyl-2,3-dimethoxyquinoxaline

Iupac Name:(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CAS No.:130-95-0
Molecular Weight:324.424
1. Names and Identifiers
1.1 Name
5-amino-6-chloro-7-ethyl-2,3-dimethoxyquinoxaline
1.2 Synonyms

5-amino-6-chloro-7-ethyl-2,3-dimethoxyquinoxaline

1.3 CAS No.
130-95-0
1.4 CID
3034034
1.5 Molecular Formula
C13H8F4N2O3 (isomer)
1.6 Inchi
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
1.7 InChkey
LOUPRKONTZGTKE-WZBLMQSHSA-N
1.8 Canonical Smiles
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
1.9 Isomers Smiles
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
2. Properties
3.1 Melting point
176-177℃
3.1 Refractive index
1.625 (15 C)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
324.18400
3.1 PSA
45.59000
3.1 logP
3.11110
3. Safety and Handling
4.1 Symbol
GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S26;S37/39
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H315-H317-H319-H334
4.1 RIDADR
1544
4.1 Caution Statement
P261-P280-P284-P304 + P340-P305 + P351 + P338-P342 + P311
4.1 WGK Germany
3
4.1 RTECS
VA6020000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:324.424g/mol
  • Molecular Formula:C13H8F4N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:324.183778013
  • Monoisotopic Mass:324.183778013
  • Complexity:457
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:45.6
  • Heavy Atom Count:24
  • 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
6. Question & Answer
  • Quinine (below) is a naturally occurring alkaloid found int he bark of the cinchona tree. First isolated in 1820 and found to be useful in the treatment of malaria. Chloroquine is a synthetic compound, derived by simplifying the structure of quinine, was found to possess better pharmacological prop...
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