-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
6.742195
|
H Acceptors
|
5
|
H Donor
|
1
|
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
|
2
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Apperance
|
Light Yellow Oil
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent