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6-Bromo-2-Methoxy-3-Pyridinamine
CAS: 89466-18-2 | C6H7BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89466-18-2
Molecular Formula:
C6H7BrN2O
Molecular Mass:
203.04 g/mol
Names and Synonyms:
6-Bromo-2-Methoxy-3-Pyridinamine
3-Pyridinamine, 6-bromo-2-methoxy-
Pyridine, 3-amino-6-bromo-2-methoxy-
6-Bromo-2-methoxy-3-pyridinamine
5-Amino-2-bromo-6-methoxypyridine
3-Amino-6-bromo-2-methoxypyridine
(6-Bromo-2-methoxypyridin-3-yl)amine
Identifiers:
SMILES:
COc1nc(Br)ccc1N
InChI:
InChI=1S/C6H7BrN2O/c1-10-6-4(8)2-3-5(7)9-6/h2-3H,8H2,1H3
Key Properties
Melting Point
78-79 °C (sublm)
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 | 203.04 g/mol | CAS Common Chemistry |
| 203.039 g/mol | RDKit | |
| 201.974174944 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(OC)C(N)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2O/c1-10-6-4(8)2-3-5(7)9-6/h2-3H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HSVYYOLSYNEVSP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-79 °C (sublm) | CAS Common Chemistry |
| Name | 6-Bromo-2-methoxy-3-pyridinamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.14 Ų | RDKit |
| LogP | 1.4348999999999998 | RDKit |
| Molar Refractivity | 42.90140000000001 | RDKit |
