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Molecule
Dasatinib Monohydrate
CAS: 863127-77-9 · C22H28ClN7O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 863127-77-9
- Molecular Formula
- C22H28ClN7O3S
- Molecular Mass
- 506.03 g/mol
Identifiers
CAS Registry Number
863127-77-9
SMILES
Cc1nc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
InChI Key
XHXFZZNHDVTMLI-UHFFFAOYSA-N
InChI
InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
Names and Synonyms
- Dasatinib Monohydrate Common Name
- 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-, hydrate (1:1) Synonym
- 5-Thiazolecarboxamide, N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-, monohydrate Synonym
- BMS 35482503 Synonym
- Dasatinib hydrate Synonym
- Dasatinib monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 506.03 g/mol | CAS Common Chemistry |
| 506.0320000000004 g/mol | RDKit | |
| 506.032 g/mol | RDKit | |
| 506.022 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(Cl)=CC=CC1C)C=2SC(=NC2)NC=3N=C(N=C(C3)N4CCN(CCO)CC4)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XHXFZZNHDVTMLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dasatinib monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 141.5 Ų | RDKit |
| 142.48 Ų | chempirical lib | |
| LogP | 2.872840000000002 | RDKit |
| 2.8728 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 136.53310000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 505.166286436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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 = 506.03 g/mol. Edit any field — others recompute live.
