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Molecule
Moroxydine
CAS: 3731-59-7 · C6H13N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3731-59-7
- Molecular Formula
- C6H13N5O
- Molecular Mass
- 171.20 g/mol
Identifiers
CAS Registry Number
3731-59-7
SMILES
N=C(N)NC(=N)N1CCOCC1
InChI Key
KJHOZAZQWVKILO-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)
Names and Synonyms
- Moroxydine Common Name
- 4-Morpholinecarboximidamide, N-(aminoiminomethyl)- Synonym
- 4-Morpholinecarboxamidine, N-amidino- Synonym
- Guanidine, 4-morpholinecarboximidoyl- Synonym
- N-(Aminoiminomethyl)-4-morpholinecarboximidamide Synonym
- JD 1022 Synonym
- N1,N1-Anhydrobis(β-hydroxyethyl)biguanide Synonym
- Moroxydine Synonym
- 4-Morpholinecarboximidoylguanidine Synonym
- Vironil Synonym
- Virugon Synonym
- Virumin Synonym
- Wirumin Synonym
- ABOB Synonym
- SKF 8898A Synonym
- N-[Imino(4-morpholinyl)methyl]guanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.20 g/mol | CAS Common Chemistry |
| 171.20399999999998 g/mol | RDKit | |
| 171.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Moroxydine | CAS Common Chemistry |
| Canonical SMILES | N=C(N)NC(=N)N1CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KJHOZAZQWVKILO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C | CAS Common Chemistry |
| Name | Moroxydine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.22 Ų | RDKit |
| LogP | -1.2635599999999996 | RDKit |
| -1.2636 | RDKit | |
| Molar Refractivity | 45.16850000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 171.112010036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 171.20 g/mol. Edit any field — others recompute live.
