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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
Paxal
Alprazolam
8-Chloro-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
U 31889
D 65MT
8-Chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl-
Solanax
TUS 1
Azolam
Nerum
8-Chloro-1-methyl-6-phenyl-4H-2,3,5,10b-tetraazabenzo[e]azulene
Zolam
Alcelam
Xanagis
Tranquinal
Cassadan
Relaxol
Frontal
Ralozam
Alzam
Alpram
Azor
Pharnax
Constan
Alprax
Tensivan
Xanolam
Xanor
Alprazolam Intensol
Apo-Alpraz
Xanax TS
Kalma
Zotran
Tricalma
Zoldac
Zopic
Anpress
Tafil D
Ansiopax
Restyl
Altraxic
Alpaz
Alplax
Zolarem
Zopax
Alpralid
Alzolam
Prinox
Tafil
Panix
Valeans
Trankimazin
Alprozolam
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-1-methyl-6-phenyl-
Xanax
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| 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 |
| LogP | 3.5801200000000017 | RDKit |
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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 86.89100000000002 | RDKit |
