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Molecule
Midazolam Maleate
CAS: 59467-94-6 · C22H17ClFN3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59467-94-6
- Molecular Formula
- C22H17ClFN3O4
- Molecular Mass
- 441.85 g/mol
Identifiers
CAS Registry Number
59467-94-6
SMILES
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=CC(=O)O
InChI Key
XYGVIBXOJOOCFR-BTJKTKAUSA-N
InChI
InChI=1S/C18H13ClFN3.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Midazolam Maleate Synonym
- 4H-Imidazo[1,5-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl-, (2Z)-2-butenedioate (1:1) Synonym
- 4H-Imidazo[1,5-a][1,4]benzodiazepine, 8-chloro-6-(2-fluorophenyl)-1-methyl-, (Z)-2-butenedioate (1:1) Synonym
- Ro 21-3981 Synonym
- Midazolam maleate Synonym
- Dormicum Synonym
- Flormidal Synonym
- Ro 21-3981/001 Synonym
- NSC 313452 Synonym
- Dormicum (tablet) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.85 g/mol | CAS Common Chemistry |
| 441.8460000000002 g/mol | RDKit | |
| 441.846 g/mol | RDKit | |
| 441.843 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.FC=1C=CC=CC1C2=NCC3=CN=C(N3C=4C=CC(Cl)=CC24)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H13ClFN3.C4H4O4/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;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=XYGVIBXOJOOCFR-BTJKTKAUSA-N | CAS Common Chemistry |
| Melting Point | 114-117 °C | CAS Common Chemistry |
| Name | Midazolam maleate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 104.78000000000002 Ų | RDKit |
| 104.78 Ų | RDKit | |
| 102.33 Ų | chempirical lib | |
| LogP | 4.036020000000002 | RDKit |
| 4.036 | RDKit | |
| Molar Refractivity | 113.4656000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 441.08916192399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
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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.
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MW = 441.85 g/mol. Edit any field — others recompute live.
