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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.

External Resources

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

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