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2-Thiazolamine, 5-Bromo-, Hydrobromide (1:1)
CAS: 61296-22-8 | C3H4Br2N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61296-22-8
Molecular Formula:
C3H4Br2N2S
Molecular Mass:
259.95 g/mol
Names and Synonyms:
2-Thiazolamine, 5-Bromo-, Hydrobromide (1:1)
2-Thiazolamine, 5-bromo-, hydrobromide (1:1)
2-Thiazolamine, 5-bromo-, monohydrobromide
2-Amino-5-bromo-1,3-thiazole hydrobromide
5-Bromo-2-aminothiazole hydrobromide
2-Amino-5-bromothiazole hydrobromide
5-Bromo-1,3-thiazol-2-amine hydrobromide
2-Amino-5-bromothiazole monohydrobromide
(5-Bromothiazol-2-yl)amine hydrobromide
5-Bromothiazol-2-amine hydrobromide
Identifiers:
SMILES:
Br.N=c1[nH]cc(Br)s1
InChI:
InChI=1S/C3H3BrN2S.BrH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H
Key Properties
Melting Point
163-164 °C
CAS Common Chemistry
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 | 259.95 g/mol | CAS Common Chemistry |
| 259.954 g/mol | RDKit | |
| 257.846193328 g/mol | RDKit | |
| Canonical SMILES | Br.BrC=1SC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN2S.BrH/c4-2-1-6-3(5)7-2;/h1H,(H2,5,6);1H | CAS Common Chemistry |
| InChI Key | InChIKey=NUSVDASTCPBUIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | 2-Thiazolamine, 5-bromo-, hydrobromide (1:1) | 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 | 39.64 Ų | RDKit |
| LogP | 1.89607 | RDKit |
| Molar Refractivity | 42.546400000000006 | RDKit |
