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Molecule
Anagrelide
CAS: 68475-42-3 · C10H7Cl2N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68475-42-3
- Molecular Formula
- C10H7Cl2N3O
- Molecular Mass
- 256.09 g/mol
Identifiers
CAS Registry Number
68475-42-3
SMILES
OC1=NC2=Nc3ccc(Cl)c(Cl)c3CN2C1
InChI Key
OTBXOEAOVRKTNQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Anagrelide Common Name
- Imidazo[2,1-b]quinazolin-2(3H)-one, 6,7-dichloro-1,5-dihydro- Synonym
- 6,7-Dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one Synonym
- Anagrelide Synonym
- Xagrid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.09 g/mol | CAS Common Chemistry |
| 256.092 g/mol | RDKit | |
| 256.086 g/mol | chempirical lib | |
| 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 |
| 48.19 Ų | RDKit | |
| 47.96 Ų | chempirical lib | |
| LogP | 2.7666000000000013 | RDKit |
| 2.7666 | RDKit | |
| Molar Refractivity | 64.03080000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 254.996617204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 256.09 g/mol. Edit any field — others recompute live.
