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Molecule
1H-Perimidin-2-Amine, Hydrobromide (1:1)
CAS: 40835-96-9 · C11H10BrN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40835-96-9
- Molecular Formula
- C11H10BrN3
- Molecular Mass
- 264.13 g/mol
Identifiers
CAS Registry Number
40835-96-9
SMILES
Br.N=C1Nc2cccc3cccc(c23)N1
InChI Key
HFZUTZWRTHBWPV-UHFFFAOYSA-N
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
Names and Synonyms
- 1H-Perimidin-2-Amine, Hydrobromide (1:1) Systematic Name
- 1H-Perimidin-2-amine, hydrobromide (1:1) Synonym
- 1H-Perimidin-2-amine, monohydrobromide Synonym
- Perimidylammonium bromide Synonym
- 2-Aminoperimidine hydrobromide Synonym
- 2-Perimidylammonium bromide Synonym
- 2-Aminoperimidinium bromide Synonym
- 1H-Perimidin-2-amine hydrobromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.13 g/mol | CAS Common Chemistry |
| 264.126 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 |
| 47.91 Ų | RDKit | |
| LogP | 3.18987 | RDKit |
| 3.1899 | RDKit | |
| Molar Refractivity | 69.24210000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.00580942 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 264.13 g/mol. Edit any field — others recompute live.
