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Anagrelide Hydrochloride Monohydrate

CAT: 0572-TRC-A641028-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A641028-500MGSize:500 mg
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CAS Number
823178-43-4
Synonyms
Anagrelide Hydrochloride Monohydrate
Hazard Statement
No Data Available
Smiles
O.Cl.Clc1ccc2NC3=NC(=O)CN3Cc2c1Cl
Molecular Formula
C10 H7 Cl2 N3 O . Cl H . H2 O
Molecular Weight
310.564
InChI
InChI=1S/C10H7Cl2N3O.ClH.H2O/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;1H2
Additionnal Information
IUPAC name: 6,7-dichloro-5,10-dihydro-3H-imidazo[2,1-b]quinazolin-2-one;hydrate;hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

Anagrelide Hydrochloride Hydrate

See also: Anagrelide (annotation moved to).

CAS Number823178-43-4
PubChem CID135565321
IUPAC Name6,7-dichloro-3,5-dihydro-1H-imidazo[2,1-b]quinazolin-2-one;hydrate;hydrochloride
Molecular FormulaC10H10Cl3N3O2
Molecular Weight310.6
Topological Polar Surface Area45.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count18
Formal Charge0
Complexity360
SMILES
C1C2=C(C=CC(=C2Cl)Cl)N=C3N1CC(=O)N3.O.Cl
InChI
InChI=1S/C10H7Cl2N3O.ClH.H2O/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;1H2
InChIKey
YLFXXKJQBOJJIX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Anagrelide Hydrochloride Hydrate
CAS: 823178-43-4
CID: 135565321
Formula: C10H10Cl3N3O2
MW: 310.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass308.983860
Monoisotopic Mass308.983860
Topological Polar Surface Area45.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity360
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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