3D Mol Similar

T6628422

Iupac Name：(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

CAS No.：139264-17-8

Molecular Weight：287.363

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1. Names and Identifiers

1.1 Name: T6628422
1.2 Synonyms: 3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[6-(piperidin-1-yl)pyridin-3-yl]urea MCULE-8154454244 MOLPORT-009-558-222 Z489268984 ZINC48273672

1.3 CAS No.: 139264-17-8

1.4 CID: 60857

1.5 Molecular Formula: C₁₉H₂₂N₂O₄ (isomer)

1.6 Inchi: InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1

1.7 InChkey: ULSDMUVEXKOYBU-ZDUSSCGKSA-N

1.8 Canonical Smiles: CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3

1.9 Isomers Smiles: CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3

2. Properties

3.1 Melting point: 136-141℃

3.1 Refractive index: 1.619

3.1 Vapour pressure: 1.03E-12mmHg at 25°C

3.1 Precise Quality: 287.16300

3.1 PSA: 57.36000

3.1 logP: 2.25170

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S36

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4.1 RTECS: RQ2707000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
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：287.363g/mol
Molecular Formula：C_₁₉H_₂₂N_₂O_₄
Compound Is Canonicalized：True
XLogP3-AA：2.2
Exact Mass：287.16337692
Monoisotopic Mass：287.16337692
Complexity：375
Rotatable Bond Count：5
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：57.4
Heavy Atom Count：21
Defined Atom Stereocenter Count：1
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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