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Molecule
Methyl 1-(2,3-Dihydroxypropyl)-1,4-Dihydro-4-Oxo-3-(Phenylmethoxy)-2-Pyridinecarboxylate
CAS: 1206102-07-9 · C17H19NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1206102-07-9
- Molecular Formula
- C17H19NO6
- Molecular Mass
- 333.34 g/mol
Identifiers
CAS Registry Number
1206102-07-9
SMILES
COC(=O)c1c(OCc2ccccc2)c(=O)ccn1CC(O)CO
InChI Key
JUVSRACZYLMJQD-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO6/c1-23-17(22)15-16(24-11-12-5-3-2-4-6-12)14(21)7-8-18(15)9-13(20)10-19/h2-8,13,19-20H,9-11H2,1H3
Names and Synonyms
- Methyl 1-(2,3-Dihydroxypropyl)-1,4-Dihydro-4-Oxo-3-(Phenylmethoxy)-2-Pyridinecarboxylate Synonym
- 2-Pyridinecarboxylic acid, 1-(2,3-dihydroxypropyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-, methyl ester Synonym
- Methyl 1-(2,3-dihydroxypropyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylate Synonym
- Methyl 1-(2,3-dihydroxypropyl)-4-oxo-3-[(phenylmethyl)oxy]-1,4-dihydro-2-pyridinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.34 g/mol | CAS Common Chemistry |
| 333.34000000000015 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(OCC=2C=CC=CC2)C(=O)C=CN1CC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO6/c1-23-17(22)15-16(24-11-12-5-3-2-4-6-12)14(21)7-8-18(15)9-13(20)10-19/h2-8,13,19-20H,9-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUVSRACZYLMJQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 1-(2,3-dihydroxypropyl)-1,4-dihydro-4-oxo-3-(phenylmethoxy)-2-pyridinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| 105.06 Ų | chempirical lib | |
| LogP | 0.5670999999999999 | RDKit |
| 0.5671 | RDKit | |
| Molar Refractivity | 85.90810000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 333.12123732799995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 333.34 g/mol. Edit any field — others recompute live.
