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1H-Perimidin-2-Amine, Hydrobromide (1:1)
CAS: 40835-96-9 | C11H10BrN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40835-96-9
Molecular Formula:
C11H10BrN3
Molecular Mass:
264.13 g/mol
Names and Synonyms:
1H-Perimidin-2-Amine, Hydrobromide (1:1)
1H-Perimidin-2-amine, hydrobromide (1:1)
1H-Perimidin-2-amine, monohydrobromide
Perimidylammonium bromide
2-Aminoperimidine hydrobromide
2-Perimidylammonium bromide
2-Aminoperimidinium bromide
1H-Perimidin-2-amine hydrobromide
Identifiers:
SMILES:
Br.N=C1Nc2cccc3cccc(c23)N1
InChI:
InChI=1S/C11H9N3.BrH/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8;/h1-6H,(H3,12,13,14);1H
Key Properties
Melting Point
265 °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 | 264.13 g/mol | CAS Common Chemistry |
| 264.126 g/mol | RDKit | |
| 263.00580942 g/mol | RDKit | |
| Canonical SMILES | Br.N1=C(N)NC2=CC=CC3=CC=CC1=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9N3.BrH/c12-11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8;/h1-6H,(H3,12,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=HFZUTZWRTHBWPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265 °C | CAS Common Chemistry |
| Name | 1H-Perimidin-2-amine, hydrobromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 47.910000000000004 Ų | RDKit |
| LogP | 3.18987 | RDKit |
| Molar Refractivity | 69.24210000000001 | RDKit |
