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Molecule
5-Bromo-2-Pyridinemethanamine
CAS: 173999-23-0 · C6H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173999-23-0
- Molecular Formula
- C6H7BrN2
- Molecular Mass
- 187.04 g/mol
Identifiers
CAS Registry Number
173999-23-0
SMILES
NCc1ccc(Br)cn1
InChI Key
AUIXMWKVLPXKGC-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2
Names and Synonyms
- 5-Bromo-2-Pyridinemethanamine Synonym
- 2-Pyridinemethanamine, 5-bromo- Synonym
- 5-Bromo-2-pyridinemethanamine Synonym
- [(5-Bromopyridin-2-yl)methyl]amine Synonym
- (5-Bromopyridin-2-yl)methanamine Synonym
- [(5-Bromo-2-pyridyl)methyl]amine Synonym
- 1-(5-Bromopyridin-2-yl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.04 g/mol | CAS Common Chemistry |
| Canonical SMILES | BrC1=CN=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C6H7BrN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AUIXMWKVLPXKGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-pyridinemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.91 Ų | RDKit |
| 38.38 Ų | chempirical lib | |
| LogP | 1.3028 | RDKit |
| 1.37 | chempirical lib | |
| Molar Refractivity | 39.82840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 185.979260324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 187.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7BrN2.
