2-PYRIDINECARBOXYLIC ACID, 3-(PHENYLMETHOXY)- structure

3D Mol Similar

2-PYRIDINECARBOXYLIC ACID, 3-(PHENYLMETHOXY)-

: Iupac Name：3-phenylmethoxypyridine-2-carboxylic acid; CAS No.: 117523-29-2; Molecular Weight：229.235; Modify Date.: 2022-11-05 23:56

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1. Names and Identifiers

: 1.1 Name; 2-PYRIDINECARBOXYLIC ACID, 3-(PHENYLMETHOXY)-; 1.2 Synonyms; 2-PYRIDINECARBOXYLIC ACID, 3-(PHENYLMETHOXY)- 3-(benzyloxy)pyridine-2-carboxylic acid 3-(Benzyloxyl)-2-pyridinecarboxylic acid

1.3 CAS No.: 117523-29-2

1.4 CID: 15338186

1.5 Molecular Formula: C13H11NO3 (isomer)

1.6 Inchi: InChI=1S/C13H11NO3/c15-13(16)12-11(7-4-8-14-12)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)

1.7 InChIkey: MWHFMAMJIYHCLW-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C(C=C1)COC2=C(N=CC=C2)C(=O)O

1.9 Isomers Smiles: C1=CC=C(C=C1)COC2=C(N=CC=C2)C(=O)O

2. Properties

2.1 Density: 1.274±0.06 g/cm3(Predicted)

2.1 Boiling point: 423.8±30.0 °C(Predicted)

2.1 PSA: 59.42000

2.1 logP: 2.35880

2.1 pKa: 1.04±0.50(Predicted)

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

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4. Synthesis Route

117523-29-2Total: 2 Synthesis Route

874-24-8 116 Suppliers

117523-29-2

Literatures:
Boger, Dale L.; Chen, Jyun-Hung; Saionz, Kurt W.; Jin, Qing Bioorganic and Medicinal Chemistry, 1998 , vol. 6, # 1 p. 85 - 102
Yield: null

170689-52-8

117523-29-2

Literatures:
Boger, Dale L.; Chen, Jyun-Hung; Saionz, Kurt W.; Jin, Qing Bioorganic and Medicinal Chemistry, 1998 , vol. 6, # 1 p. 85 - 102
Yield: ~93%

5. Precursor and Product

precursor:

874-24-8

170689-52-8

6. Computational chemical data

Molecular Weight: 229.235g/mol
Molecular Formula: C₁₃H₁₁NO₃
Compound Is Canonicalized: True
XLogP3-AA: 2.2
Exact Mass: 229.07389321
Monoisotopic Mass: 229.07389321
Complexity: 251
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 59.4
Heavy Atom Count: 17
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: AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAACAAADAzhngY8jpIIFgCoAzT3TASCiCA3YiAI2CG/bNgOJ/bEtbuHeWjl4BHY+Qe4yCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Realated Product Infomation

14178-18-8 2-(Phenylmethoxy)-3-pyridinecarboxylic acid

467236-25-5 4-Pyridinecarboxylic acid, 2-(phenylMethoxy)-

1606979-17-2 2-(Phenylmethoxy)-3-pyridinecarboxylic acid phenylmethyl ester

210366-15-7 2-Pyridinecarboxylic acid, 1,6-dihydro-6-oxo-1-(phenylMethoxy)-

618892-25-4 3-Pyridinecarboxylic acid, 4-[4-fluoro-2-(phenylmethoxy)phenyl]-5-formyl-2,6-bis(1-methylethyl)-, methyl ester

495-19-2 3-Pyridinecarboxylic acid

5-[[[(2,4-Difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester

1229006-21-6 5-[[[(2,4-Difluorophenyl)methyl]amino]carbonyl]-1-(2,2-dimethoxyethyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylic acid methyl ester

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