5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER structure

3D Mol Similar

5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER

: Iupac Name：methyl 5-hydroxypyridine-2-carboxylate; CAS No.: 30766-12-2; Molecular Weight：153.137; Modify Date.: 2022-11-22 21:58; Introduction:
5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER, with the chemical formula C7H7NO3 and CAS registry number 30766-12-2, is a compound known for its role as a methyl ester derivative of 5-hydroxypyridine-2-carboxylic acid. This compound is commonly used in organic synthesis and pharmaceutical research. It is characterized by its hydroxyl and carboxylic acid functional groups, which contribute to its reactivity and potential biological activity. 5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER is often utilized as a building block in the synthesis of various compounds, including pharmaceutical intermediates and agrochemicals. Its methyl ester group enhances its stability and solubility, making it a valuable tool in chemical reactions and drug discovery efforts.
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1. Names and Identifiers

: 1.1 Name; 5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER; 1.2 Synonyms; 2-Pyridinecarboxylic acid, 5-hydroxy-, methyl ester 5-Hydroxy-2-(methoxycarbonyl)pyridine 5-Hydroxy-2-pyridinecarboxylic acid methyl ester 5-Hydroxypicolinic acid methyl ester 5-Hydroxy-pyridin-2-carbonsaeure-methylester 5-Hydroxypyridine-2-carboxylic acid methyl ester 6-Methoxycarbonylpyridin-3-ol H57157 methyl 5-hydroxypicolinate Methyl 5-hydroxy-2-pyridinecarboxylate Methyl 5-hydroxypicolinate Methyl 5-hydroxypicolinate, 5-Hydroxy-2-(methoxycarbonyl)pyridine methyl 5-hydroxypyridin-2-carboxylate Methyl 5-hydroxypyridine-... Methyl 5-hydroxypyridine-2-carboxylate Methyl3-hydroxypicolinate Picolinic acid, 5-hydroxy-, methyl ester; View all

1.3 CAS No.: 30766-12-2

1.4 CID: 4715126

1.5 Molecular Formula: C7H7NO3 (isomer)

1.6 Inchi: InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(9)4-8-6/h2-4,9H,1H3

1.7 InChIkey: YYAYXDDHGPXWTA-UHFFFAOYSA-N

1.8 Canonical Smiles: COC(=O)C1=NC=C(C=C1)O

1.9 Isomers Smiles: COC(=O)C1=NC=C(C=C1)O

2. Properties

2.1 Density: 1.287

2.1 Melting point: 193.5-195.5 oC

2.1 Boiling point: 374.2 °C at 760 mmHg

2.1 Refractive index: 1.551

2.1 Flash Point: 180.1 °C

2.1 Precise Quality: 153.04300

2.1 PSA: 59.42000

2.1 logP: 0.57380

2.1 Solubility: 溶解 (80 g/L) (25 oC),

2.2 Chemical Properties: Yellow solid 5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTERSupplier

2.3 pKa: 8.29±0.10(Predicted)

3. Safety and Handling

3.1 Risk Statements: 20/21/22

3.1 Safety Statements: 24/25-36/37

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

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5. Synthesis Route

30766-12-2Total: 5 Synthesis Route

4833-91-4 7 Suppliers

30766-12-2 34 Suppliers

Literatures:
Chemische Berichte, , vol. 87, p. 13,18
Yield: null

15069-92-8 123 Suppliers

30766-12-2 34 Suppliers

Literatures:
US4025333 A1, ;
Yield: ~70%

29082-92-6 53 Suppliers

30766-12-2 34 Suppliers

Literatures:
Chemische Berichte, , vol. 87, p. 13,18
Yield: null

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6. Precursor and Product

precursor:

64-17-5

74386-59-7

15069-92-8

4833-91-4

29082-92-6

67-56-1

product :

29681-39-8

856835-98-8

64354-26-3

74386-57-5

72133-20-1

7. Computational chemical data

Molecular Weight: 153.137g/mol
Molecular Formula: C₇H₇NO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 153.042593085
Monoisotopic Mass: 153.042593085
Complexity: 149
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 59.4
Heavy Atom Count: 11
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: AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAACAAACAzBlgY+jpIIFgCoATT3TASCgCA3YiAI2CG/bNgKJvLStbuFcQhkwBHY+Ye4bAxAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Recommended Suppliers

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5-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER