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Molecule
Dapiprazole Hydrochloride
CAS: 72822-13-0 · C19H28ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72822-13-0
- Molecular Formula
- C19H28ClN5
- Molecular Mass
- 361.92 g/mol
Identifiers
CAS Registry Number
72822-13-0
SMILES
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl
InChI Key
ZIODNPFQZIHCOE-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H
Names and Synonyms
- Dapiprazole Hydrochloride Synonym
- 1,2,4-Triazolo[4,3-a]pyridine, 5,6,7,8-tetrahydro-3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-, hydrochloride (1:1) Synonym
- 1,2,4-Triazolo[4,3-a]pyridine, 5,6,7,8-tetrahydro-3-[2-[4-(2-methylphenyl)-1-piperazinyl]ethyl]-, monohydrochloride Synonym
- AF 2139 Synonym
- Dapiprazole hydrochloride Synonym
- Rev-Eyes Synonym
- Reversil Synonym
- Glamidolo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.92 g/mol | CAS Common Chemistry |
| 361.9210000000001 g/mol | RDKit | |
| 361.921 g/mol | RDKit | |
| 361.918 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1N=C2N(C1CCN3CCN(C=4C=CC=CC4C)CC3)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H27N5.ClH/c1-16-6-2-3-7-17(16)23-14-12-22(13-15-23)11-9-19-21-20-18-8-4-5-10-24(18)19;/h2-3,6-7H,4-5,8-15H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZIODNPFQZIHCOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-207 °C | CAS Common Chemistry |
| Name | Dapiprazole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.190000000000005 Ų | RDKit |
| 37.19 Ų | RDKit | |
| 33.75 Ų | chempirical lib | |
| LogP | 2.7093200000000013 | RDKit |
| 2.7093 | RDKit | |
| Molar Refractivity | 103.74400000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 361.20332357599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 361.92 g/mol. Edit any field — others recompute live.
