Back to Search
Molecule
Anagrelide Hydrochloride
CAS: 58579-51-4 · C10H8Cl3N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58579-51-4
- Molecular Formula
- C10H8Cl3N3O
- Molecular Mass
- 292.55 g/mol
Identifiers
CAS Registry Number
58579-51-4
SMILES
Cl.OC1=NC2=Nc3ccc(Cl)c(Cl)c3CN2C1
InChI Key
TVWRQCIPWUCNMI-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Cl2N3O.ClH/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);1H
Names and Synonyms
- Anagrelide Hydrochloride Common Name
- Imidazo[2,1-b]quinazolin-2(3H)-one, 6,7-dichloro-1,5-dihydro-, hydrochloride (1:1) Synonym
- Imidazo[2,1-b]quinazolin-2(3H)-one, 6,7-dichloro-1,5-dihydro-, monohydrochloride Synonym
- BL 4162A Synonym
- Anagrelide hydrochloride Synonym
- Agrelin Synonym
- BMY 26538-01 Synonym
- Agrylin Synonym
- 6,7-Dichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one Hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.55 g/mol | CAS Common Chemistry |
| 292.5530000000001 g/mol | RDKit | |
| 292.553 g/mol | RDKit | |
| 292.544 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C2NC3=CC=C(Cl)C(Cl)=C3CN2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Cl2N3O.ClH/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);1H | CAS Common Chemistry |
| InChI Key | InChIKey=TVWRQCIPWUCNMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >280 °C | CAS Common Chemistry |
| Name | Anagrelide hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.1884000000000006 | RDKit |
| 3.1884 | RDKit | |
| Molar Refractivity | 71.27880000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 290.97329491600004 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.
External Resources
Convert
Quick conversion
MW = 292.55 g/mol. Edit any field — others recompute live.
