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Estazolam
CAS: 29975-16-4 | C16H11ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29975-16-4
Molecular Formula:
C16H11ClN4
Molecular Mass:
294.74 g/mol
Names and Synonyms:
Estazolam
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-phenyl-
4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-phenyl-
8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
D 40TA
8-Chloro-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
8-Chloro-6-phenyl-4H-s-triazolo[4,3-α][1,4]benzodiazepine
8-Chloro-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
Estazolam
U 33737
Eurodin
Abbott 47631
A 47631
ProSom
Somnatrol
Cannoc
Nemurel
Esilgan
Julodin
Nuctalon
NSC 290818
8-Chloro-6-phenyl-4H-[1,2,4]-triazolo[4,3-(a)][1,4]benzodiazepine
Identifiers:
SMILES:
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChI:
InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
Key Properties
Melting Point
228.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.74 g/mol | CAS Common Chemistry |
| 294.745 g/mol | RDKit | |
| 294.06722403200007 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=C(C1)C(=NCC3=NN=CN32)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CDCHDCWJMGXXRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228.5 °C | CAS Common Chemistry |
| Name | Estazolam | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| LogP | 3.2717000000000027 | RDKit |
| Molar Refractivity | 82.15400000000002 | RDKit |
