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Molecule
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
Identifiers
CAS Registry Number
29975-16-4
SMILES
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChI Key
CDCHDCWJMGXXRH-UHFFFAOYSA-N
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
Names and Synonyms
- Estazolam Synonym
- 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-phenyl- Synonym
- 4H-s-Triazolo[4,3-a][1,4]benzodiazepine, 8-chloro-6-phenyl- Synonym
- 8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine Synonym
- D 40TA Synonym
- 8-Chloro-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine Synonym
- 8-Chloro-6-phenyl-4H-s-triazolo[4,3-α][1,4]benzodiazepine Synonym
- 8-Chloro-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine Synonym
- Estazolam Synonym
- U 33737 Synonym
- Eurodin Synonym
- Abbott 47631 Synonym
- A 47631 Synonym
- ProSom Synonym
- Somnatrol Synonym
- Cannoc Synonym
- Nemurel Synonym
- Esilgan Synonym
- Julodin Synonym
- Nuctalon Synonym
- NSC 290818 Synonym
- 8-Chloro-6-phenyl-4H-[1,2,4]-triazolo[4,3-(a)][1,4]benzodiazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.74 g/mol | CAS Common Chemistry |
| 294.745 g/mol | RDKit | |
| 294.742 g/mol | chempirical lib | |
| 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 |
| 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 | 3.2717000000000027 | RDKit |
| 3.2717 | RDKit | |
| Molar Refractivity | 82.15400000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 294.06722403200007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 294.74 g/mol. Edit any field — others recompute live.
