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Molecule
Antazoline Phosphate
CAS: 154-68-7 · C17H22N3O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 154-68-7
- Molecular Formula
- C17H22N3O4P
- Molecular Mass
- 363.35 g/mol
Identifiers
CAS Registry Number
154-68-7
SMILES
O=P(O)(O)O.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChI Key
DUIGUKRYYAGJAF-UHFFFAOYSA-N
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)
Names and Synonyms
- Antazoline Phosphate Common Name
- 1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-, phosphate (1:1) Synonym
- 2-Imidazoline, 2-[(N-benzylanilino)methyl]-, phosphate (1:1) Synonym
- Antazoline phosphate Synonym
- Antistine phosphate Synonym
- 2-[(N-Benzylanilino)methyl]-2-imidazoline dihydrogen phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.35 g/mol | CAS Common Chemistry |
| 363.354 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 363.13479281400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 363.35 g/mol. Edit any field — others recompute live.
