Ethanone, 1-(3-hydroxy-2-pyridinyl)- (9CI)
- Iupac Name：1-(3-hydroxypyridin-2-yl)ethanone
- CAS No.: 13210-29-2
- Molecular Weight：137.13598
- Modify Date.: 2022-11-22 22:04
- Introduction:
Ethanone, 1-(3-hydroxy-2-pyridinyl)- (9CI) (CAS 13210-29-2) is a compound with the chemical formula C7H7NO2. It is known for its presence of a hydroxy and pyridinyl functional group. This compound has various applications in chemical processes. It is commonly used as a reagent in organic synthesis, providing a versatile platform for the introduction of hydroxy and pyridinyl moieties into different molecules. Ethanone, 1-(3-hydroxy-2-pyridinyl)- (9CI) (CAS 13210-29-2) is a valuable compound in the field of pharmaceutical research and drug development due to its unique structure and potential therapeutic properties.
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1. Names and Identifiers
- 1.1 Name
- Ethanone, 1-(3-hydroxy-2-pyridinyl)- (9CI)
- 1.2 Synonyms
1-(3-hydroxy-2-pyridinyl)- (9CI) 1-(3-hydroxy-2-pyridyl)ethanone 1-(3-hydroxypyridin-2-yl)ethan-1-one 2-Acetyl-3-hydroxypyridine Ethanone, 1-(3-hydroxy-2-pyridinyl)- Ethanone, 1-(3-hydroxy-2-pyridinyl)- (9CI)
- 1.3 CAS No.
- 13210-29-2
- 1.4 CID
- 14088947
- 1.5 Molecular Formula
- C7H7NO2 (isomer)
- 1.6 Inchi
- InChI=1S/C7H7NO2/c1-5(9)7-6(10)3-2-4-8-7/h2-4,10H,1H3
- 1.7 InChIkey
- DYFSAZGSIBFUAI-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(=O)C1=C(C=CC=N1)O
- 1.9 Isomers Smiles
- CC(=O)C1=C(C=CC=N1)O
2. Properties
- 2.1 Density
- 1.217
- 2.1 Boiling point
- 311.545 °C at 760 mmHg
- 2.1 Refractive index
- 1.557
- 2.1 Flash Point
- 142.217 °C
- 2.1 Precise Quality
- 137.04800
- 2.1 PSA
- 50.19000
- 2.1 logP
- 0.98980
- 2.1 pKa
- 5.76±0.10(Predicted)
3. Safety and Handling
- 3.1 Specification
-
The 1-(3-Hydroxypyridin-2-yl)ethanone, with the CAS registry number 13210-29-2, belongs to the product category of Acetylgroup. This chemical's molecular formula is C7H7NO2 and formula weight is 137.14. What's more, its systematic name is called 1-(3-hydroxypyridin-2-yl)ethanone.
Physical properties of 1-(3-Hydroxypyridin-2-yl)ethanone: (1)ACD/LogP: 0.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 14; (6)ACD/BCF (pH 7.4): 13; (7)ACD/KOC (pH 5.5): 232; (8)ACD/KOC (pH 7.4): 216; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.557; (13)Molar Refractivity: 36.254 cm3; (14)Molar Volume: 112.617 cm3; (15)Surface Tension: 51.452 dyne/cm; (16)Density: 1.218 g/cm3; (17)Flash Point: 142.217 °C; (18)Enthalpy of Vaporization: 57.45 kJ/mol; (19)Boiling Point: 311.545 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Oc1cccnc1C(=O)C
(2)InChI: InChI=1/C7H7NO2/c1-5(9)7-6(10)3-2-4-8-7/h2-4,10H,1H3
(3)InChIKey: DYFSAZGSIBFUAI-UHFFFAOYAI
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4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
5. Synthesis Route
13210-29-2Total: 10 Synthesis Route
7. Computational chemical data
- Molecular Weight: 137.13598g/mol
- Molecular Formula: C7H7NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 1.1
- Exact Mass: 137.047678466
- Monoisotopic Mass: 137.047678466
- Complexity: 136
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Topological Polar Surface Area: 50.2
- Heavy Atom Count: 10
- 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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAzBlgQ+hpIIEgCoAbR3RASCgCA3YiAI2CG/bNgKJvbSlbOEcUhk4BHY2Qc4iAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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- Products:Shanghai Forever Synthesis Co.,Ltd. is a professional chemical supplier for API, intermediates, fine chemicals, and customized synthesis.
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9. Realated Product Infomation
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