3-METHOXYPICOLINIC ACID METHYL ESTER
- Iupac Name：methyl 3-methoxypyridine-2-carboxylate
- CAS No.: 24059-83-4
- Molecular Weight：167.164
- Modify Date.: 2022-11-25 11:35
1. Names and Identifiers
- 1.1 Name
- 3-METHOXYPICOLINIC ACID METHYL ESTER
- 1.2 Synonyms
2-PYRIDINECARBOXYLIC ACID, 3-METHOXY-, METHYL ESTER 3-methoxy-2-pyridinecarboxylic acid methyl ester 3-METHOXYPICOLINIC ACID METHYL ESTER 3-Methoxy-pyridin-2-carboxylic acid methyl ester 3-Methoxy-pyridine-2-carboxylic acid methyl ester methyl 3-methoxypicolinate Methyl 3-methoxypyridine-2-carboxylate
- 1.3 CAS No.
- 24059-83-4
- 1.4 CID
- 20474189
- 1.5 Molecular Formula
- C8H9NO3 (isomer)
- 1.6 Inchi
- InChI=1S/C8H9NO3/c1-11-6-4-3-5-9-7(6)8(10)12-2/h3-5H,1-2H3
- 1.7 InChIkey
- KSXQRYUHBMAREL-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=C(N=CC=C1)C(=O)OC
- 1.9 Isomers Smiles
- COC1=C(N=CC=C1)C(=O)OC
2. Properties
- 2.1 Density
- 1.156
- 2.1 Boiling point
- 280.4°C at 760 mmHg
- 2.1 Refractive index
- 1.503
- 2.1 Flash Point
- 123.4°C
- 2.1 Precise Quality
- 167.05800
- 2.1 PSA
- 48.42000
- 2.1 logP
- 0.87680
- 2.1 pKa
- 1.16±0.10(Predicted)
- 2.2 StorageTemp
- Sealed in dry,Room Temperature
3. 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
24059-83-4Total: 4 Synthesis Route
7. Computational chemical data
- Molecular Weight: 167.164g/mol
- Molecular Formula: C8H9NO3
- Compound Is Canonicalized: True
- XLogP3-AA: 1
- Exact Mass: 167.058243149
- Monoisotopic Mass: 167.058243149
- Complexity: 160
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 48.4
- 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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHgAAAAAACAzBlgY+jpIIFACoATT3TASCiCA3YiAI2CG/bNgOJ/bEtbuFMWhl4BHY6Qe4SAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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