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2-Oxazolamine, N-(Dicyclopropylmethyl)-4,5-Dihydro-, Phosphate (1:1)
CAS: 85409-38-7 | C10H19N2O5P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85409-38-7
Molecular Formula:
C10H19N2O5P
Molecular Mass:
278.25 g/mol
Names and Synonyms:
2-Oxazolamine, N-(Dicyclopropylmethyl)-4,5-Dihydro-, Phosphate (1:1)
2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-, phosphate (1:1)
S 3341-3
Rilmenidine phosphate
Identifiers:
SMILES:
C1COC(NC(C2CC2)C2CC2)=N1.O=P(O)(O)O
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)
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 | 278.25 g/mol | CAS Common Chemistry |
| 278.24499999999995 g/mol | RDKit | |
| 278.103158338 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 |
| LogP | 0.2221999999999994 | RDKit |
| Molar Refractivity | 64.88860000000004 | RDKit |
