Back to Search
Molecule
Moxonidine
CAS: 75438-57-2 · C9H12ClN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75438-57-2
- Molecular Formula
- C9H12ClN5O
- Molecular Mass
- 241.68 g/mol
Identifiers
CAS Registry Number
75438-57-2
SMILES
COc1nc(C)nc(Cl)c1NC1=NCCN1
InChI Key
WPNJAUFVNXKLIM-UHFFFAOYSA-N
InChI
InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)
Names and Synonyms
- Moxonidine Common Name
- 5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl- Synonym
- 4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-5-pyrimidinamine Synonym
- BE 5895 Synonym
- Moxonidine Synonym
- BDF 5895 Synonym
- 2-(6-Chloro-4-methoxy-2-methylpyrimidin-5-ylamino)-2-imidazoline Synonym
- Cynt Synonym
- Lomox Synonym
- Moxon Synonym
- Normoxocin Synonym
- Physiotens Synonym
- LY 326869 Synonym
- Nucynt Synonym
- Norcynt Synonym
- Moxogamma Synonym
- (4-Chloro-6-methoxy-2-methyl-pyrimidin-5-yl)-imidazolidin-2-ylidene-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 241.68 g/mol | CAS Common Chemistry |
| 241.68200000000002 g/mol | RDKit | |
| 241.682 g/mol | RDKit | |
| 241.679 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(N=C(OC)C1NC2=NCCN2)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15) | CAS Common Chemistry |
| InChI Key | InChIKey=WPNJAUFVNXKLIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-219 °C (decomp) | CAS Common Chemistry |
| Name | Moxonidine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 71.43 Ų | RDKit |
| 70.37 Ų | chempirical lib | |
| LogP | 0.8181199999999997 | RDKit |
| 0.8181 | RDKit | |
| Molar Refractivity | 62.258400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 241.07303768399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 241.68 g/mol. Edit any field — others recompute live.
