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1H-Pyrrolo[2,3-B]Pyridin-5-Ol
CAS: 98549-88-3 | C7H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98549-88-3
Molecular Formula:
C7H6N2O
Molecular Mass:
134.14 g/mol
Names and Synonyms:
1H-Pyrrolo[2,3-B]Pyridin-5-Ol
1H-Pyrrolo[2,3-b]pyridin-5-ol
5-Hydroxy-1H-pyrrolo[2,3-b]pyridine
5-Hydroxy-7-azaindole
Identifiers:
SMILES:
Oc1c[nH]c2nccc-2c1
InChI:
InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9)
Key Properties
Melting Point
206.5-207.5 °C (decomp) @ Solvent: Acetonitrile
CAS Common Chemistry
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 | 134.14 g/mol | CAS Common Chemistry |
| 134.138 g/mol | RDKit | |
| 134.048012812 g/mol | RDKit | |
| Canonical SMILES | OC=1C=NC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O/c10-6-3-5-1-2-8-7(5)9-4-6/h1-4,10H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VUQZKLXKFUBWRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206.5-207.5 °C (decomp) @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | 1H-Pyrrolo[2,3-b]pyridin-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 48.91 Ų | RDKit |
| LogP | 1.2201 | RDKit |
| Molar Refractivity | 36.87450000000001 | RDKit |
