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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 Weight:
308.77200000000005 g/mol
Names and Synonyms:
Alprazolam
Common Name
Paxal
Synonym
Alprazolam
Synonym
8-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
Synonym
U 31889
Synonym
D 65MT
Synonym
8-Chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Synonym
4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl-
Synonym
Solanax
Synonym
TUS 1
Synonym
Azolam
Synonym
Nerum
Synonym
8-Chloro-1-methyl-6-phenyl-4H-2,3,5,10b-tetraazabenzo[e]azulene
Synonym
Zolam
Synonym
Alcelam
Synonym
Xanagis
Synonym
Tranquinal
Synonym
Cassadan
Synonym
Relaxol
Synonym
Frontal
Synonym
Ralozam
Synonym
Alzam
Synonym
Alpram
Synonym
Azor
Synonym
Pharnax
Synonym
Constan
Synonym
Alprax
Synonym
Tensivan
Synonym
Xanolam
Synonym
Xanor
Synonym
Alprazolam Intensol
Synonym
Apo-Alpraz
Synonym
Xanax TS
Synonym
Kalma
Synonym
Zotran
Synonym
Tricalma
Synonym
Zoldac
Synonym
Zopic
Synonym
Anpress
Synonym
Tafil D
Synonym
Ansiopax
Synonym
Restyl
Synonym
Altraxic
Synonym
Alpaz
Synonym
Alplax
Synonym
Zolarem
Synonym
Zopax
Synonym
Alpralid
Synonym
Alzolam
Synonym
Prinox
Synonym
Tafil
Synonym
Panix
Synonym
Valeans
Synonym
Trankimazin
Synonym
Alprozolam
Synonym
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl-
Synonym
Xanax
Synonym
Identifiers:
SMILES:
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 308.77200000000005 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 308.082874096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 3.5801200000000017 | RDKit |
| molecular_mass | 308.77 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 228-228.5 °C None | Legacy Database |
| cas-name | Alprazolam None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.89100000000002 | RDKit |