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3,6-Acridinediamine, Hydrochloride (1:1)
CAS: 952-23-8 | C13H12ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
952-23-8
Molecular Formula:
C13H12ClN3
Molecular Mass:
245.71 g/mol
Names and Synonyms:
3,6-Acridinediamine, Hydrochloride (1:1)
3,6-Acridinediamine, hydrochloride (1:1)
Acridine, 3,6-diamino-, monohydrochloride
3,6-Acridinediamine, monohydrochloride
Proflavine monohydrochloride
3,6-Diaminoacridinium chloride
Proflavine hydrochloride
3,6-Diaminoacridine monohydrochloride
NSC 605756
Identifiers:
SMILES:
Cl.Nc1ccc2cc3ccc(N)cc3nc2c1
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
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 | 245.71 g/mol | CAS Common Chemistry |
| 245.713 g/mol | RDKit | |
| 245.071975064 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 |
| LogP | 2.9742000000000006 | RDKit |
| Molar Refractivity | 75.32180000000002 | RDKit |
