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Molecule
4-Amino-5-Bromopyrimidine
CAS: 1439-10-7 · C4H4BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1439-10-7
- Molecular Formula
- C4H4BrN3
- Molecular Mass
- 174.00 g/mol
Identifiers
CAS Registry Number
1439-10-7
SMILES
N=c1[nH]cncc1Br
InChI Key
IIFAONYUCDAVGA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
Names and Synonyms
- 4-Amino-5-Bromopyrimidine Systematic Name
- 4-Pyrimidinamine, 5-bromo- Synonym
- Pyrimidine, 4-amino-5-bromo- Synonym
- 5-Bromo-4-pyrimidinamine Synonym
- 4-Amino-5-bromopyrimidine Synonym
- 5-Bromopyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.00 g/mol | CAS Common Chemistry |
| 174.00099999999998 g/mol | RDKit | |
| 174.001 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IIFAONYUCDAVGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-210 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Amino-5-bromopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 0.65167 | RDKit |
| 0.6517 | RDKit | |
| Molar Refractivity | 32.1424 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.958859228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 174.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4BrN3.
