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1092352-99-2 molecular structure
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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 and InChIs

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

Cite this record

CBID:164036 http://www.chembase.cn/molecule-164036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1092352-99-2
PubChem SID
162258171
PubChem CID
53485271

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C364425 external link Add to cart
PubChem 53485271 external link
Data Source Data ID Price
TRC
C364425 external link Add to cart Please log in.
Data Source Data ID
PubChem 53485271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.298375  H Acceptors
H Donor LogD (pH = 5.5) 2.5460384 
LogD (pH = 7.4) 2.5479462  Log P 2.5479755 
Molar Refractivity 68.0554 cm3 Polarizability 25.17257 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C364425 external link
An impurity of Anagrelide (A637300).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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