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Molecule
Asenapine Maleate
CAS: 85650-56-2 · C21H20ClNO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 85650-56-2
- Molecular Formula
- C21H20ClNO5
- Molecular Mass
- 401.85 g/mol
Identifiers
CAS Registry Number
85650-56-2
SMILES
CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1.O=C(O)/C=CC(=O)O
InChI Key
GMDCDXMAFMEDAG-UHGYJBHVNA-N
InChI
InChI=1/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/s2
Names and Synonyms
- Asenapine Maleate Common Name
- 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-, (2Z)-2-butenedioate (1:1) Synonym
- 1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, trans-, (Z)-2-butenedioate (1:1) Synonym
- Org 5222 Synonym
- Asenapine maleate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.85 g/mol | CAS Common Chemistry |
| 401.8460000000002 g/mol | RDKit | |
| 401.846 g/mol | RDKit | |
| 401.843 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.ClC1=CC=C2OC=3C=CC=CC3C4CN(C)CC4C2=C1 | CAS Common Chemistry |
| InChI | InChI=1/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMDCDXMAFMEDAG-UHGYJBHVNA-N | CAS Common Chemistry |
| Name | Asenapine maleate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 87.07000000000001 Ų | RDKit |
| 87.07 Ų | RDKit | |
| 86.84 Ų | chempirical lib | |
| LogP | 3.9703000000000017 | RDKit |
| 3.9703 | RDKit | |
| Molar Refractivity | 105.3586000000001 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2381 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 401.1030004199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
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MW = 401.85 g/mol. Edit any field — others recompute live.
