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Molecule
6-Bromo-4-Quinazolinamine
CAS: 21419-48-7 · C8H6BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21419-48-7
- Molecular Formula
- C8H6BrN3
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
21419-48-7
SMILES
N=c1[nH]cnc2ccc(Br)cc12
InChI Key
FHCKWLXHKAPOBN-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN3/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,(H2,10,11,12)
Names and Synonyms
- 6-Bromo-4-Quinazolinamine Synonym
- 4-Quinazolinamine, 6-bromo- Synonym
- Quinazoline, 4-amino-6-bromo- Synonym
- 6-Bromo-4-quinazolinamine Synonym
- 4-Amino-6-bromoquinazoline Synonym
- 6-Bromoquinazolin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.06099999999998 g/mol | RDKit | |
| 224.061 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=2N=CN=C(N)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN3/c9-5-1-2-7-6(3-5)8(10)12-4-11-7/h1-4H,(H2,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=FHCKWLXHKAPOBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C | CAS Common Chemistry |
| Name | 6-Bromo-4-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 | 1.80487 | 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN3.
