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Molecule
2-Oxazolamine, N-(Dicyclopropylmethyl)-4,5-Dihydro-, Phosphate (1:1)
CAS: 85409-38-7 · C10H19N2O5P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85409-38-7
- Molecular Formula
- C10H19N2O5P
- Molecular Mass
- 278.25 g/mol
Identifiers
CAS Registry Number
85409-38-7
SMILES
C1COC(NC(C2CC2)C2CC2)=N1.O=P(O)(O)O
InChI Key
ZJCOWRFWZOAVFY-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2O.H3O4P/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10;1-5(2,3)4/h7-9H,1-6H2,(H,11,12);(H3,1,2,3,4)
Names and Synonyms
- 2-Oxazolamine, N-(Dicyclopropylmethyl)-4,5-Dihydro-, Phosphate (1:1) Systematic Name
- 2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-, phosphate (1:1) Synonym
- S 3341-3 Synonym
- Rilmenidine phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.25 g/mol | CAS Common Chemistry |
| 278.24499999999995 g/mol | RDKit | |
| 278.245 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N1=C(OCC1)NC(C2CC2)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O.H3O4P/c1-2-7(1)9(8-3-4-8)12-10-11-5-6-13-10;1-5(2,3)4/h7-9H,1-6H2,(H,11,12);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=ZJCOWRFWZOAVFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-, phosphate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.38000000000001 Ų | RDKit |
| 111.38 Ų | RDKit | |
| LogP | 0.2221999999999994 | RDKit |
| 0.2222 | RDKit | |
| Molar Refractivity | 64.88860000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 278.103158338 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 278.25 g/mol. Edit any field — others recompute live.
