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139047-54-4 molecular structure
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2-(bromomethyl)-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-5-one

ChemBase ID: 39669
Molecular Formular: C11H10BrN3O
Molecular Mass: 280.1206
Monoisotopic Mass: 279.00072396
SMILES and InChIs

SMILES:
n12c(=NC(C2)CBr)c2c([nH]c1=O)cccc2
Canonical SMILES:
BrCC1Cn2c(=N1)c1ccccc1[nH]c2=O
InChI:
InChI=1S/C11H10BrN3O/c12-5-7-6-15-10(13-7)8-3-1-2-4-9(8)14-11(15)16/h1-4,7H,5-6H2,(H,14,16)
InChIKey:
JSCJDSWNQUYDRU-UHFFFAOYSA-N

Cite this record

CBID:39669 http://www.chembase.cn/molecule-39669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-2H,3H,5H,6H-imidazo[1,2-c]quinazolin-5-one
IUPAC Traditional name
2-(bromomethyl)-2H,3H,6H-imidazo[1,2-c]quinazolin-5-one
Synonyms
2-(Bromomethyl)-2,6-dihydroimidazo[1,2-c]-quinazolin-5(3H)-one
2-(bromomethyl)-2,6-dihydroimidazo[1,2-c]quinazolin-5(3H)-one
CAS Number
139047-54-4
MDL Number
MFCD08056599
PubChem SID
161002976
PubChem CID
14955531

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14955531 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.856635  H Acceptors
H Donor LogD (pH = 5.5) 1.9021778 
LogD (pH = 7.4) 1.9446193  Log P 1.9451884 
Molar Refractivity 65.6546 cm3 Polarizability 23.907513 Å3
Polar Surface Area 44.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213 - 215 °C expand Show data source
213-215°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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