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Molecule
6-Bromo-2-Quinazolinamine
CAS: 190273-89-3 · C8H6BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 190273-89-3
- Molecular Formula
- C8H6BrN3
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
190273-89-3
SMILES
N=c1ncc2cc(Br)ccc2[nH]1
InChI Key
IJXKEDDKGGBSBX-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-4H,(H2,10,11,12)
Names and Synonyms
- 6-Bromo-2-Quinazolinamine Systematic Name
- 2-Quinazolinamine, 6-bromo- Synonym
- 6-Bromo-2-quinazolinamine Synonym
- 2-Amino-6-bromoquinazoline Synonym
- 6-Bromoquinazolin-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.061 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2N=C(N=CC2=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN3/c9-6-1-2-7-5(3-6)4-11-8(10)12-7/h1-4H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IJXKEDDKGGBSBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-2-quinazolinamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.53 Ų | RDKit |
| LogP | 1.8048699999999998 | RDKit |
| 1.8049 | RDKit | |
| Molar Refractivity | 49.64840000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.974509292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN3.
