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3,4-Dimethoxy-2-Pyridinemethanol
CAS: 72830-08-1 | C8H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72830-08-1
- Molecular Formula
- C8H11NO3
- Molecular Mass
- 169.18 g/mol
Identifiers
CAS Registry Number
72830-08-1
SMILES
COc1ccnc(CO)c1OC
InChI Key
BKTHTLOKUUJKDF-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO3/c1-11-7-3-4-9-6(5-10)8(7)12-2/h3-4,10H,5H2,1-2H3
Names and Synonyms
- 3,4-Dimethoxy-2-Pyridinemethanol Synonym
- 2-Pyridinemethanol, 3,4-dimethoxy- Synonym
- 3,4-Dimethoxy-2-pyridinemethanol Synonym
- 3,4-Dimethoxy-2-(hydroxymethyl)pyridine Synonym
- 2-Hydroxymethyl-3,4-dimethoxypyridine Synonym
- (3,4-Dimethoxypyridin-2-yl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.17999999999998 g/mol | RDKit | |
| Canonical SMILES | OCC1=NC=CC(OC)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO3/c1-11-7-3-4-9-6(5-10)8(7)12-2/h3-4,10H,5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKTHTLOKUUJKDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethoxy-2-pyridinemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.58 Ų | RDKit |
| 51.05 Ų | chempirical lib | |
| LogP | 0.5911 | RDKit |
| Molar Refractivity | 43.26380000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 169.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| 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.
External Resources
Related
Related molecules
Other compounds with formula C8H11NO3.
