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Molecule
Midazolam
CAS: 59467-70-8 · C18H13ClFN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59467-70-8
- Molecular Formula
- C18H13ClFN3
- Molecular Mass
- 325.77 g/mol
Identifiers
CAS Registry Number
59467-70-8
SMILES
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChI Key
DDLIGBOFAVUZHB-UHFFFAOYSA-N
InChI
InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
Names and Synonyms
- Midazolam Synonym
- 4H-Imidazo[1,5-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl- Synonym
- 8-Chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine Synonym
- Midazolam Synonym
- Dormicum Synonym
- Midosed Synonym
- Midanium Synonym
- Dazolam Synonym
- Sumianxin Synonym
- Midacom Synonym
- Mezolam Synonym
- Gobbizolam Synonym
- ADV 6209 Synonym
- Ozaline Synonym
- Buccolam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.77 g/mol | CAS Common Chemistry |
| 325.77400000000006 g/mol | RDKit | |
| 325.774 g/mol | RDKit | |
| 325.771 g/mol | chempirical lib | |
| Canonical SMILES | FC=1C=CC=CC1C2=NCC3=CN=C(N3C=4C=CC(Cl)=CC24)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDLIGBOFAVUZHB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | Midazolam | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.18 Ų | RDKit |
| 27.73 Ų | chempirical lib | |
| LogP | 4.324220000000002 | RDKit |
| 4.3242 | RDKit | |
| Molar Refractivity | 89.05400000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 325.07820331600004 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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100
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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.
External Resources
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MW = 325.77 g/mol. Edit any field — others recompute live.
