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Molecule
Alprazolam
CAS: 28981-97-7 · C17H13ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28981-97-7
- Molecular Formula
- C17H13ClN4
- Molecular Mass
- 308.77 g/mol
Identifiers
CAS Registry Number
28981-97-7
SMILES
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChI Key
VREFGVBLTWBCJP-UHFFFAOYSA-N
InChI
InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
Names and Synonyms
- Alprazolam Common Name
- Xanax Synonym
- 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl- Synonym
- Alprozolam Synonym
- Trankimazin Synonym
- Valeans Synonym
- Panix Synonym
- Tafil Synonym
- Prinox Synonym
- Alzolam Synonym
- Alpralid Synonym
- Zopax Synonym
- Zolarem Synonym
- Alplax Synonym
- Alpaz Synonym
- Altraxic Synonym
- Restyl Synonym
- Ansiopax Synonym
- Tafil D Synonym
- Anpress Synonym
- Zopic Synonym
- Zoldac Synonym
- Tricalma Synonym
- Zotran Synonym
- Kalma Synonym
- Xanax TS Synonym
- Apo-Alpraz Synonym
- Alprazolam Intensol Synonym
- Xanor Synonym
- Xanolam Synonym
- Tensivan Synonym
- Alprax Synonym
- Constan Synonym
- Pharnax Synonym
- Azor Synonym
- Alpram Synonym
- Alzam Synonym
- Ralozam Synonym
- Frontal Synonym
- Relaxol Synonym
- Cassadan Synonym
- Tranquinal Synonym
- Xanagis Synonym
- Alcelam Synonym
- Zolam Synonym
- 8-Chloro-1-methyl-6-phenyl-4H-2,3,5,10b-tetraazabenzo[e]azulene Synonym
- Nerum Synonym
- Azolam Synonym
- Paxal Synonym
- TUS 1 Synonym
- Solanax Synonym
- 4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl- Synonym
- 8-Chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine Synonym
- D 65MT Synonym
- U 31889 Synonym
- 8-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine Synonym
- Alprazolam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.77 g/mol | CAS Common Chemistry |
| 308.77200000000005 g/mol | RDKit | |
| 308.772 g/mol | RDKit | |
| 308.769 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-228.5 °C | CAS Common Chemistry |
| Name | Alprazolam | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 3.5801200000000017 | RDKit |
| 3.5801 | RDKit | |
| Molar Refractivity | 86.89100000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 308.082874096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 308.77 g/mol. Edit any field — others recompute live.
