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215115-09-6 molecular structure
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8-bromo-6-methyl-3,4-dihydroquinazolin-4-one

ChemBase ID: 294826
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
O=c1[nH]cnc2c1cc(C)cc2Br
Canonical SMILES:
Cc1cc(Br)c2c(c1)c(=O)[nH]cn2
InChI:
InChI=1S/C9H7BrN2O/c1-5-2-6-8(7(10)3-5)11-4-12-9(6)13/h2-4H,1H3,(H,11,12,13)
InChIKey:
KEBPNLDDFILTLR-UHFFFAOYSA-N

Cite this record

CBID:294826 http://www.chembase.cn/molecule-294826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-bromo-6-methyl-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
8-bromo-6-methyl-3H-quinazolin-4-one
Synonyms
8-Bromo-6-methylquinazolin-4(3H)-one
CAS Number
215115-09-6
MDL Number
MFCDN/A8436N/A77
PubChem SID
180680357
PubChem CID
53430960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD248993 Please log in.
Data Source Data ID
PubChem 53430960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.159842  H Acceptors
H Donor LogD (pH = 5.5) 2.0068848 
LogD (pH = 7.4) 2.0062482  Log P 2.0069158 
Molar Refractivity 55.5634 cm3 Polarizability 19.648632 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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