A3949/0168223

Iupac Name：2,2,2-trideuterio-1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone

CAS No.：65277-42-1

Molecular Weight：534.452

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1. Names and Identifiers

1.1 Name: A3949/0168223
1.2 Synonyms: 2-(pyridin-3-yl)-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one 2-(pyridin-3-yl)-5h-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one 2-pyridin-3-yl-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one 2-pyridin-3-yl-1-thia-3,3a,9-triaza-cyclopenta[b]naphthalen-4-one AC1MKV4U AKOS005614852 BAS 12915170 MCULE-9375863566 MOLPORT-000-814-863 STK783567 STOCK5S-77774 ZINC4511388

1.3 CAS No.: 65277-42-1

1.4 CID: 456201

1.5 Molecular Formula: C₂₄H₁₉NS (isomer)

1.6 Inchi: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1

1.7 InChkey: XMAYWYJOQHXEEK-OZXSUGGESA-N

1.8 Canonical Smiles: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

1.9 Isomers Smiles: CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl

2. 3D Conformer

3. Properties

3.1 Density: 1.54±0.1 g/cm3(Predicted)

3.2 Melting Point: 146℃

3.3 Vapour: 6.41X10-14 mm Hg at 25 deg C (est)

3.4 Refractive Index: -10.5 ° (C=0.4, CHCl3)

4. Safety and Handling

4.1 Risk Statements: R25

4.2 Safety Statements: S36;S45

4.3 HazardClass: 6.1(b)

4.4 Hazard Note: H301; H360F; H373; H410

4.5 PackingGroup: III

4.6 Transport: UN 2811

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H301 Toxic if swallowed H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. 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. P314 Get medical advice/attention if you feel unwell. P391 Collect spillage. P308+P313 IF exposed or concerned: Get medical advice/ attention.
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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6. Computational chemical data

Molecular Weight：534.452g/mol
Molecular Formula：C_₂₄H_₁₉NS
Compound Is Canonicalized：True
XLogP3-AA：4.3
Exact Mass：533.168
Monoisotopic Mass：533.168
Complexity：735
Rotatable Bond Count：7
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：69.1A^2
Heavy Atom Count：36
Defined Atom Stereocenter Count：2
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：3
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint： AAADceB7uAAGAAAAAAAAAAAAAAAAAWJAAAA8YIAAAAAAAAAB0AAAHgIAAAAADB7hmiY/3pcMFACo AjV3dACCiC0xN6AJyAAefoifbiLFu5u3OCjtxhPe6CewwKAOBEAAAACBAAAIgAAAAQIAAAAAAAAA AA==

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