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Antazoline Phosphate
CAS: 154-68-7 | C17H22N3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154-68-7
Molecular Formula:
C17H22N3O4P
Molecular Mass:
363.35 g/mol
Names and Synonyms:
Antazoline Phosphate
1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-, phosphate (1:1)
2-Imidazoline, 2-[(N-benzylanilino)methyl]-, phosphate (1:1)
Antazoline phosphate
Antistine phosphate
2-[(N-Benzylanilino)methyl]-2-imidazoline dihydrogen phosphate
Identifiers:
SMILES:
O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChI:
InChI=1S/C17H19N3.H3O4P/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H3,1,2,3,4)
Key Properties
Melting Point
194-198 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.35 g/mol | CAS Common Chemistry |
| 363.354 g/mol | RDKit | |
| 363.13479281400004 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N1=C(NCC1)CN(C=2C=CC=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3.H3O4P/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;1-5(2,3)4/h1-10H,11-14H2,(H,18,19);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=DUIGUKRYYAGJAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-198 °C | CAS Common Chemistry |
| Name | Antazoline phosphate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.39 Ų | RDKit |
| LogP | 1.7663 | RDKit |
| Molar Refractivity | 98.50160000000001 | RDKit |
