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1076198-71-4 molecular structure
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6,7-dichloro-2-oxo-2H,3H,5H,10H-imidazo[2,1-b]quinazolin-5-yl acetate

ChemBase ID: 158983
Molecular Formular: C12H9Cl2N3O3
Molecular Mass: 314.12416
Monoisotopic Mass: 313.00209652
SMILES and InChIs

SMILES:
c12c(ccc(c1Cl)Cl)NC1=NC(=O)CN1C2OC(=O)C
Canonical SMILES:
CC(=O)OC1N2CC(=O)N=C2Nc2c1c(Cl)c(cc2)Cl
InChI:
InChI=1S/C12H9Cl2N3O3/c1-5(18)20-11-9-7(3-2-6(13)10(9)14)15-12-16-8(19)4-17(11)12/h2-3,11H,4H2,1H3,(H,15,16,19)
InChIKey:
YKCRALKUPKUNKC-UHFFFAOYSA-N

Cite this record

CBID:158983 http://www.chembase.cn/molecule-158983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7-dichloro-2-oxo-2H,3H,5H,10H-imidazo[2,1-b]quinazolin-5-yl acetate
IUPAC Traditional name
6,7-dichloro-2-oxo-3H,5H,10H-imidazo[2,1-b]quinazolin-5-yl acetate
Synonyms
6,7-Dichloro-1,2,3,5-tetrahydro-2-oxoimidazo[2,1,b]quinazolin-5-yl Acetate
5-(Acetyloxy)-6,7-dichloro-1,5-dihydro-imidazo[2,1-b]quinazolin-2(3H)-one
5-Acetoxy Anagrelide
CAS Number
1076198-71-4
PubChem SID
162253118
PubChem CID
46779913

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A164310 external link Add to cart
PubChem 46779913 external link
Data Source Data ID Price
TRC
A164310 external link Add to cart Please log in.
Data Source Data ID
PubChem 46779913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.742195  H Acceptors
H Donor LogD (pH = 5.5) 1.7367303 
LogD (pH = 7.4) 1.0194415  Log P 1.7608764 
Molar Refractivity 72.9986 cm3 Polarizability 27.736586 Å3
Polar Surface Area 71.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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