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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
Names and Synonyms:
3,4-Dimethoxy-2-Pyridinemethanol
2-Pyridinemethanol, 3,4-dimethoxy-
3,4-Dimethoxy-2-pyridinemethanol
3,4-Dimethoxy-2-(hydroxymethyl)pyridine
2-Hydroxymethyl-3,4-dimethoxypyridine
(3,4-Dimethoxypyridin-2-yl)methanol
Identifiers:
SMILES:
COc1ccnc(CO)c1OC
InChI:
InChI=1S/C8H11NO3/c1-11-7-3-4-9-6(5-10)8(7)12-2/h3-4,10H,5H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.18 g/mol | CAS Common Chemistry |
| 169.17999999999998 g/mol | RDKit | |
| 169.073893212 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 |
| LogP | 0.5911 | RDKit |
| Molar Refractivity | 43.26380000000002 | RDKit |
