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6-Bromoimidazo[1,2-A]Pyrimidine
CAS: 865156-68-9 | C6H4BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
865156-68-9
Molecular Formula:
C6H4BrN3
Molecular Mass:
198.02 g/mol
Names and Synonyms:
6-Bromoimidazo[1,2-A]Pyrimidine
Imidazo[1,2-a]pyrimidine, 6-bromo-
6-Bromoimidazo[1,2-a]pyrimidine
Identifiers:
SMILES:
Brc1cnc2nccn2c1
InChI:
InChI=1S/C6H4BrN3/c7-5-3-9-6-8-1-2-10(6)4-5/h1-4H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.02 g/mol | CAS Common Chemistry |
| 198.02300000000002 g/mol | RDKit | |
| 196.958859228 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC2=NC=CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrN3/c7-5-3-9-6-8-1-2-10(6)4-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BQMWMOQCMFLRQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromoimidazo[1,2-a]pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.19 Ų | RDKit |
| LogP | 1.4917999999999993 | RDKit |
| Molar Refractivity | 40.68700000000001 | RDKit |
