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Molecule
6-Bromo-2-Methoxy-3-Pyridinamine
CAS: 89466-18-2 · C6H7BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89466-18-2
- Molecular Formula
- C6H7BrN2O
- Molecular Mass
- 203.04 g/mol
Identifiers
CAS Registry Number
89466-18-2
SMILES
COc1nc(Br)ccc1N
InChI Key
HSVYYOLSYNEVSP-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BrN2O/c1-10-6-4(8)2-3-5(7)9-6/h2-3H,8H2,1H3
Names and Synonyms
- 6-Bromo-2-Methoxy-3-Pyridinamine Synonym
- 3-Pyridinamine, 6-bromo-2-methoxy- Synonym
- Pyridine, 3-amino-6-bromo-2-methoxy- Synonym
- 6-Bromo-2-methoxy-3-pyridinamine Synonym
- 5-Amino-2-bromo-6-methoxypyridine Synonym
- 3-Amino-6-bromo-2-methoxypyridine Synonym
- (6-Bromo-2-methoxypyridin-3-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.04 g/mol | CAS Common Chemistry |
| 203.039 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 |
| 47.61 Ų | chempirical lib | |
| LogP | 1.4348999999999998 | RDKit |
| 1.4349 | RDKit | |
| Molar Refractivity | 42.90140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 201.974174944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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.
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MW = 203.04 g/mol. Edit any field — others recompute live.
