3D Mol Similar

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

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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

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5. Computational chemical data

Molecular Weight：324.41700g/mol
Molecular Formula：C_₂₃H_₂₂N_₄OS
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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