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3-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
- Iupac Name：methyl 3-hydroxypyridine-2-carboxylate
- CAS No.: 62733-99-7
- Molecular Weight：153.13
- Modify Date.: 2022-11-22 22:09
- Introduction:
3-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER, with the chemical formula C7H7NO3 and CAS registry number 62733-99-7, is a compound known for its role as a methyl ester derivative of 3-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. The methyl ester group enhances the compound's stability and solubility in organic solvents. 3-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER has been studied for its potential applications in the development of new drugs and as a building block in the synthesis of complex organic molecules. Further research is ongoing to explore its properties and potential uses in various fields.
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1. Names and Identifiers
- 1.1 Name
- 3-HYDROXY-PYRIDINE-2-CARBOXYLIC ACID METHYL ESTER
- 1.2 Synonyms
2-Pyridinecarboxylic acid, 3-hydroxy-, methyl ester 2-Pyridinecarboxylicacid,3-hydroxy-,methylester(9CI) 3-hydroxy-2-pyridinecarboxylic acid methyl ester hydrochloride 3-hydroxy-2-pyridinecarboxylicacidmethylester 3-HYDROXYPICOLINIC ACID METHYL ESTER 3-Hydroxy-pyridine-2-carboxylic acid methyl ester HCl Methyl 3-hydroxy-2-pyridinecarboxylate METHYL 3-HYDROXYPYRIDINE-2-CARBOXYLATE Methyl-3-hydroxypyridin-2-carboxylat SPECS AJ-333/25006091
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- 1.3 CAS No.
- 62733-99-7
- 1.4 CID
- 819341
- 1.5 Molecular Formula
- C7H7NO3 (isomer)
- 1.6 Inchi
- InChI=1S/C7H7NO3/c1-11-7(10)6-5(9)3-2-4-8-6/h2-4,9H,1H3
- 1.7 InChIkey
- MHKKUZDJUGIOBC-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC(=O)C1=C(C=CC=N1)O
- 1.9 Isomers Smiles
- COC(=O)C1=C(C=CC=N1)O
2. Properties
- 2.1 Density
- 1.287
- 2.1 Melting point
- 75.0 to 79.0 deg-C
- 2.1 Boiling point
- 340.6 °C at 760 mmHg
- 2.1 Refractive index
- 1.551
- 2.1 Flash Point
- 340.6 °C at 760 mmHg
- 2.1 Precise Quality
- 153.04300
- 2.1 PSA
- 59.42000
- 2.1 logP
- 0.57380
- 2.1 Appearance
- White to Orange to Green powder to crystal
- 2.2 pKa
- 4.45±0.10(Predicted)
- 2.3 StorageTemp
- Inert atmosphere,Room Temperature
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- 36
- 3.1 Safety Statements
- 26
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501
- 3.1 Specification
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The cas register number of 3-Hydroxypyridine-2-carboxylic acid methyl ester is 62733-99-7. It also can be called as 2-Pyridinecarboxylicacid, 3-hydroxy-, methyl ester and the Systematic name about this chemical is methyl 3-hydroxypyridine-2-carboxylate. It belongs to the following product categories, such as Carboxylicester, pharmacetical and so on.
Physical properties about 3-Hydroxypyridine-2-carboxylic acid methyl ester are: (1)ACD/LogP: 1.19; (2)#H bond acceptors: 4; (3)#H bond donors: 1; (4)#Freely Rotating Bonds: 3; (5)Polar Surface Area: 48.42Å2; (6)Index of Refraction: 1.551; (7)Molar Refractivity: 37.99 cm3; (8)Molar Volume: 118.9 cm3; (9)Polarizability: 15.06x10-24cm3; (10)Surface Tension: 53.1 dyne/cm; (11)Enthalpy of Vaporization: 60.73 kJ/mol; (12)Boiling Point: 340.6 °C at 760 mmHg; (13)Vapour Pressure: 4.3E-05 mmHg at 25°C .
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ncccc1O
(2)InChI: InChI=1/C7H7NO3/c1-11-7(10)6-5(9)3-2-4-8-6/h2-4,9H,1H3
(3)InChIKey: MHKKUZDJUGIOBC-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H7NO3/c1-11-7(10)6-5(9)3-2-4-8-6/h2-4,9H,1H3
(5)Std. InChIKey: MHKKUZDJUGIOBC-UHFFFAOYSA-N
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4. Synthesis Route
62733-99-7Total: 5 Synthesis Route
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Literatures:
Wang, Yafei; Deng, Xianping; Liu, Yu; Ni, Meijun; Liu, Ming; Tan, Hua; Li, Xiaoshuang; Zhu, Weiguo; Cao, Yong Tetrahedron, 2011 , vol. 67, # 11 p. 2118 - 2124
Yield: ~93%
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6. Computational chemical data
- Molecular Weight:
153.13g/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/bNgKJ/bStbuFcUhl4BHY+Qe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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8. Realated Product Infomation
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