MCULE-8630203818

Iupac Name：(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride

CAS No.：6119-47-7

Molecular Weight：396.912

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1. Names and Identifiers

1.1 Name: MCULE-8630203818
1.2 Synonyms: MOLPORT-020-135-730 n-(1,4-dimethylcyclohexyl)-3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-yl)propanamide Z983339272 ZINC69656980

1.3 CAS No.: 6119-47-7

1.4 CID: 2723885

1.5 Molecular Formula: C₁₇H₂₄N₄O₂S (isomer)

1.6 Inchi: InChI=1S/C20H24N2O2.ClH.2H2O/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;1H;2*1H2/t13-,14?,19-,20+;;;/m0.../s1

1.7 InChkey: MPQKYZPYCSTMEI-WGGWNXAOSA-N

1.8 Canonical Smiles: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O.Cl

1.9 Isomers Smiles: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O.O.O.Cl

2. Properties

3.1 Melting point: 115-116 °C (dec.)(lit.)

3.1 Refractive index: -250 ° (C=2, EtOH)

3.1 Precise Quality: 396.18200

3.1 PSA: 64.05000

3.1 logP: 3.78450

3. Safety and Handling

4.1 Symbol: GHS07, GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R20/21/22;R36/37/38

4.1 Safety Statements: S26;S36/37/39

4.1 Hazard Declaration: H302-H317-H334

4.1 RIDADR: 1544

4.1 Caution Statement: P261-P280-P342 + P311

4.1 WGK Germany: 3

4.1 RTECS: VA7700000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Respiratory sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
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. P284 [In case of inadequate ventilation] wear respiratory 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...
Storage	none
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：396.912g/mol
Molecular Formula：C_₁₇H_₂₄N_₄O_₂S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：396.1815851
Monoisotopic Mass：396.1815851
Complexity：457
Rotatable Bond Count：4
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：47.6
Heavy Atom Count：27
Defined Atom Stereocenter Count：3
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：4

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