1h-pyrrolo[2,3-b]pyridine, 5-(methylthio)-2-propyl- structure

3D Mol Similar

1h-pyrrolo[2,3-b]pyridine, 5-(methylthio)-2-propyl-

Iupac Name：7-hydroxy-3,4-dihydro-1H-quinolin-2-one

CAS No.: 22246-18-0

Molecular Weight：163.17

Modify Date.: 2022-03-09 06:08

Request For Quotation

1. Names and Identifiers

1.1 Name: 1h-pyrrolo[2,3-b]pyridine, 5-(methylthio)-2-propyl-

2. Properties

3.1 Melting point: 233-237 °C

3.1 Refractive index: 1.604

3.1 Vapour pressure: 4.28E-07mmHg at 25°C

3.1 Precise Quality: 163.06300

3.1 PSA: 49.33000

3.1 logP: 1.41490

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: 22-43

4.1 Safety Statements: 36/37

4.1 Hazard Declaration: H302-H317

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P280

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful 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+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.
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: 163.17g/mol
Molecular Formula: C_₁₀H_₁₀ClNOS_₂
Compound Is Canonicalized: True
XLogP3-AA: 0.7
Exact Mass: 163.063328530
Monoisotopic Mass: 163.063328530
Complexity: 193
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 49.3
Heavy Atom Count: 12
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
CACTVS Substructure Key Fingerprint: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAQCAAADAyBmAAwxoLAAgCIAiVSUACCAAAhIgAIiAEGbIgIJjLCkZOEcAhm1BnI2AeY2aOeIAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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