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5-Bromo-1,7-Naphthyridin-8(7H)-One
CAS: 67967-14-0 | C8H5BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67967-14-0
Molecular Formula:
C8H5BrN2O
Molecular Mass:
225.05 g/mol
Names and Synonyms:
5-Bromo-1,7-Naphthyridin-8(7H)-One
1,7-Naphthyridin-8(7H)-one, 5-bromo-
5-Bromo-1,7-naphthyridin-8(7H)-one
5-Bromo-8-hydroxy-1,7-naphthyridine
Identifiers:
SMILES:
Oc1ncc(Br)c2cccnc12
InChI:
InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)7-5(6)2-1-3-10-7/h1-4H,(H,11,12)
Key Properties
Melting Point
333-335 °C @ Solvent: Acetic acid, Water
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 | 225.05 g/mol | CAS Common Chemistry |
| 225.04500000000002 g/mol | RDKit | |
| 223.95852488 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=C(Br)C=2C=CC=NC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrN2O/c9-6-4-11-8(12)7-5(6)2-1-3-10-7/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=OWSHCBPPPAJVAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 333-335 °C @ Solvent: Acetic acid, Water | CAS Common Chemistry |
| Name | 5-Bromo-1,7-naphthyridin-8(7H)-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 2.0978999999999997 | RDKit |
| Molar Refractivity | 48.902800000000006 | RDKit |
