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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
Names and Synonyms:
Moxonidine
5-Pyrimidinamine, 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-
4-Chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methyl-5-pyrimidinamine
BE 5895
Moxonidine
BDF 5895
2-(6-Chloro-4-methoxy-2-methylpyrimidin-5-ylamino)-2-imidazoline
Cynt
Lomox
Moxon
Normoxocin
Physiotens
LY 326869
Nucynt
Norcynt
Moxogamma
(4-Chloro-6-methoxy-2-methyl-pyrimidin-5-yl)-imidazolidin-2-ylidene-amine
Identifiers:
SMILES:
COc1nc(C)nc(Cl)c1NC1=NCCN1
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)
Key Properties
Melting Point
217-219 °C (decomp)
CAS Common Chemistry
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 | 241.68 g/mol | CAS Common Chemistry |
| 241.68200000000002 g/mol | RDKit | |
| 241.07303768399998 g/mol | RDKit | |
| 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 |
| LogP | 0.8181199999999997 | RDKit |
| Molar Refractivity | 62.258400000000016 | RDKit |
