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Molecule
3,6-Acridinediamine, Hydrochloride (1:1)
CAS: 952-23-8 · C13H12ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 952-23-8
- Molecular Formula
- C13H12ClN3
- Molecular Mass
- 245.71 g/mol
Identifiers
CAS Registry Number
952-23-8
SMILES
Cl.Nc1ccc2cc3ccc(N)cc3nc2c1
InChI Key
PBBGTVBGXBUVLT-UHFFFAOYSA-N
InChI
InChI=1S/C13H11N3.ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h1-7H,14-15H2;1H
Names and Synonyms
- 3,6-Acridinediamine, Hydrochloride (1:1) Systematic Name
- 3,6-Acridinediamine, hydrochloride (1:1) Synonym
- Acridine, 3,6-diamino-, monohydrochloride Synonym
- 3,6-Acridinediamine, monohydrochloride Synonym
- Proflavine monohydrochloride Synonym
- 3,6-Diaminoacridinium chloride Synonym
- Proflavine hydrochloride Synonym
- 3,6-Diaminoacridine monohydrochloride Synonym
- NSC 605756 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.71 g/mol | CAS Common Chemistry |
| 245.713 g/mol | RDKit | |
| Canonical SMILES | Cl.N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11N3.ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h1-7H,14-15H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PBBGTVBGXBUVLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6-Acridinediamine, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 64.93 Ų | RDKit |
| 64.4 Ų | chempirical lib | |
| LogP | 2.9742000000000006 | RDKit |
| 2.9742 | RDKit | |
| Molar Refractivity | 75.32180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.071975064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 245.71 g/mol. Edit any field — others recompute live.
