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13794-72-4 molecular structure
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6,7-dimethoxy-1,4-dihydroquinazolin-4-one

ChemBase ID: 82884
Molecular Formular: C10H10N2O3
Molecular Mass: 206.198
Monoisotopic Mass: 206.06914219
SMILES and InChIs

SMILES:
n1c[nH]c2cc(c(cc2c1=O)OC)OC
Canonical SMILES:
COc1cc2c(cc1OC)[nH]cnc2=O
InChI:
InChI=1S/C10H10N2O3/c1-14-8-3-6-7(4-9(8)15-2)11-5-12-10(6)13/h3-5H,1-2H3,(H,11,12,13)
InChIKey:
DMSRMHGCZUXCMJ-UHFFFAOYSA-N

Cite this record

CBID:82884 http://www.chembase.cn/molecule-82884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6,7-dimethoxy-1,4-dihydroquinazolin-4-one
IUPAC Traditional name
6,7-dimethoxy-1H-quinazolin-4-one
Synonyms
6,7-Dimethoxy-1H-quinazolin-4-one
CAS Number
13794-72-4
MDL Number
MFCD01570147
MFCD07776135
PubChem SID
162070003
PubChem CID
1501878

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1501878 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.347278  H Acceptors
H Donor LogD (pH = 5.5) 0.92642224 
LogD (pH = 7.4) 0.8829857  Log P 0.92701006 
Molar Refractivity 55.3924 cm3 Polarizability 20.272007 Å3
Polar Surface Area 59.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant 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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