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Molecule
Ketanserin Tartrate
CAS: 83846-83-7 · C26H28FN3O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83846-83-7
- Molecular Formula
- C26H28FN3O9
- Molecular Mass
- 545.52 g/mol
Identifiers
CAS Registry Number
83846-83-7
SMILES
O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(O)nc3ccccc3c2=O)CC1
InChI Key
KMTLTEVOQLMYRS-LREBCSMRSA-N
InChI
InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
Names and Synonyms
- Ketanserin Tartrate Synonym
- 2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-, (2R,3R)-2,3-dihydroxybutanedioate (1:1) Synonym
- 2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1) Synonym
- Ketanserin tartrate Synonym
- R 49945 Synonym
- KJK 945 Synonym
- Serepress Synonym
- Sufrexal Synonym
- Perketan Synonym
- Ket Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 545.52 g/mol | CAS Common Chemistry |
| 545.5200000000001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)C(O)C(=O)O.O=C1NC=2C=CC=CC2C(=O)N1CCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KMTLTEVOQLMYRS-LREBCSMRSA-N | CAS Common Chemistry |
| Name | Ketanserin tartrate | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| 9 | RDKit | |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 190.49 Ų | RDKit |
| 196.8 Ų | chempirical lib | |
| LogP | 0.7135 | RDKit |
| Molar Refractivity | 134.84749999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3462 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 545.1809576960001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 545.52 g/mol. Edit any field — others recompute live.
