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T6899152 structure

T6899152 structure

T6899152

Iupac Name：8-methoxy-3,4-dihydro-1H-naphthalen-2-one

CAS No.：5309-19-3

Molecular Weight：176.215

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1. Names and Identifiers

1.1 Name: T6899152
1.2 Synonyms: MCULE-5039061054 MOLPORT-009-556-483 n-[1-(pyrimidin-2-yl)piperidin-4-yl]-4h,5h,6h-cyclopenta[b]thiophene-2-carboxamide Z444562252 ZINC58416503

1.3 CAS No.: 5309-19-3

1.4 CID: 4136021

1.5 Molecular Formula: C₁₅H₁₂O₅ (isomer)

1.6 Inchi: InChI=1S/C11H12O2/c1-13-11-4-2-3-8-5-6-9(12)7-10(8)11/h2-4H,5-7H2,1H3

1.7 InChkey: BTYBORAHYUCUMH-UHFFFAOYSA-N

1.8 Canonical Smiles: COC1=CC=CC2=C1CC(=O)CC2

1.9 Isomers Smiles: COC1=CC=CC2=C1CC(=O)CC2

2. Properties

3.1 Melting point: 48-55 oC(lit.)

3.1 Refractive index: 1.548

3.1 Precise Quality: 176.08400

3.1 PSA: 26.30000

3.1 logP: 1.75300

3. Safety and Handling

4.1 Risk Statements: R22

4.1 Safety Statements: 26-36

4.1 WGK Germany: 3

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

5. Computational chemical data

Molecular Weight：176.215g/mol
Molecular Formula：C_₁₅H_₁₂O_₅
Compound Is Canonicalized：True
XLogP3-AA：1.6
Exact Mass：176.083729621
Monoisotopic Mass：176.083729621
Complexity：200
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：26.3
Heavy Atom Count：13
Defined Atom Stereocenter Count：0
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Melting point

3.1 Refractive index

3.1 Precise Quality

3. Safety and Handling

4.1 Risk Statements

4.1 Safety Statements

4.1 WGK Germany

6.Computational chemical data

7.Recommended Suppliers