6,7,8-trichloro-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one

• ChemBase ID: 164036
• Molecular Formular: C10H6Cl3N3O
• Molecular Mass: 290.53314
• Monoisotopic Mass: 288.95764487
• SMILES: c1c(c(c(c2c1N=C1N(C2)CC(=O)N1)Cl)Cl)Cl
• Canonical SMILES: O=C1CN2C(=Nc3c(C2)c(Cl)c(c(c3)Cl)Cl)N1
• InChI: InChI=1S/C10H6Cl3N3O/c11-5-1-6-4(8(12)9(5)13)2-16-3-7(17)15-10(16)14-6/h1H,2-3H2,(H,14,15,17)
• InChIKey: QCMDDIIKBFVZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7,8-trichloro-1H,2H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• IUPAC Traditional name: 6,7,8-trichloro-1H,3H,5H-imidazolidino[2,1-b]quinazolin-2-one
• Synonyms: 6,7,8-Trichloro-1,5-dihydroimidazo[2,1-b]quinazolin-2(3H)-one; 8-Chloro Anagrelide

Database IDs

• CAS Number: 1092352-99-2
• PubChem SID: 162258171
• PubChem CID: 53485271

CALCULATED PROPERTIES

• Acid pKa: 12.298375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5460384
• LogD (pH = 7.4): 2.5479462
• Log P: 2.5479755
• Molar Refractivity: 68.0554 cm^3
• Polarizability: 25.17257 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C364425

An impurity of Anagrelide (A637300).