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Anagrelide
CAS: 68475-42-3 | C10H7Cl2N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68475-42-3
Molecular Formula:
C10H7Cl2N3O
Molecular Mass:
256.09 g/mol
Names and Synonyms:
Anagrelide
Imidazo[2,1-b]quinazolin-2(3H)-one, 6,7-dichloro-1,5-dihydro-
6,7-Dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one
Anagrelide
Xagrid
Identifiers:
SMILES:
OC1=NC2=Nc3ccc(Cl)c(Cl)c3CN2C1
InChI:
InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.09 g/mol | CAS Common Chemistry |
| 256.092 g/mol | RDKit | |
| 254.996617204 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C2NC3=CC=C(Cl)C(Cl)=C3CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Cl2N3O/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7/h1-2H,3-4H2,(H,13,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OTBXOEAOVRKTNQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Anagrelide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 48.190000000000005 Ų | RDKit |
| LogP | 2.7666000000000013 | RDKit |
| Molar Refractivity | 64.03080000000001 | RDKit |
