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MCULE-3193735331 structure
MCULE-3193735331 structure

MCULE-3193735331

Iupac Name:(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CAS No.:56-54-2
Molecular Weight:324.41700
1. Names and Identifiers
1.1 Name
MCULE-3193735331
1.2 Synonyms

6-{[1-(7-methoxy-1-benzofuran-2-yl)ethyl]amino}-1-methyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one 6-{[1-(7-methoxy-1-benzofuran-2-yl)ethyl]amino}-1-methyl-5h-pyrazolo[3,4-d]pyrimidin-4-one MOLPORT-020-155-184 Z1102995537

1.3 CAS No.
56-54-2
1.4 CID
441074
1.5 Molecular Formula
C23H22N4OS (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-LHHVKLHASA-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
168-172°C(lit.)
3.1 Refractive index
1.5700 (estimate)
3.1 Precise Quality
324.18400
3.1 PSA
45.59000
3.1 logP
3.11110
3. Safety and Handling
4.1 Risk Statements
R22
4.1 Safety Statements
S36-S22
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 RIDADR
UN 2811 6.1/PG 3
4.1 WGK Germany
3
4.1 RTECS
VA4725000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Skin sensitization, Category 1A

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic 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+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

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.

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

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:324.41700g/mol
  • Molecular Formula:C23H22N4OS
  • 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
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