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Molecule
9-Acridinamine, Hydrochloride, Hydrate (1:1:1)
CAS: 52417-22-8 · C13H13ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52417-22-8
- Molecular Formula
- C13H13ClN2O
- Molecular Mass
- 248.71 g/mol
Identifiers
CAS Registry Number
52417-22-8
SMILES
Cl.N=c1c2ccccc2[nH]c2ccccc12.O
InChI Key
OREJEGKBQBIJSJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2
Names and Synonyms
- 9-Acridinamine, Hydrochloride, Hydrate (1:1:1) Systematic Name
- 9-Acridinamine, hydrochloride, hydrate (1:1:1) Synonym
- 9-Acridinamine, monohydrochloride, monohydrate Synonym
- 9-Aminoacridine hydrochloride monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.71 g/mol | CAS Common Chemistry |
| 248.713 g/mol | RDKit | |
| Canonical SMILES | Cl.O.N=1C=2C=CC=CC2C(N)=C3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OREJEGKBQBIJSJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9-Acridinamine, hydrochloride, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 71.14 Ų | RDKit |
| LogP | 2.3976700000000006 | RDKit |
| 2.3977 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 72.52120000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.071640716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 248.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H13ClN2O.
