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557770-89-5 molecular structure
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7-(3-hydroxypropoxy)-3,4-dihydroquinazolin-4-one

ChemBase ID: 64963
Molecular Formular: C11H12N2O3
Molecular Mass: 220.22458
Monoisotopic Mass: 220.08479225
SMILES and InChIs

SMILES:
c1c(cc2c(c1)c(=O)[nH]cn2)OCCCO
Canonical SMILES:
OCCCOc1ccc2c(c1)nc[nH]c2=O
InChI:
InChI=1S/C11H12N2O3/c14-4-1-5-16-8-2-3-9-10(6-8)12-7-13-11(9)15/h2-3,6-7,14H,1,4-5H2,(H,12,13,15)
InChIKey:
YNBHJHLUBQRXNP-UHFFFAOYSA-N

Cite this record

CBID:64963 http://www.chembase.cn/molecule-64963.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-(3-hydroxypropoxy)-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
7-(3-hydroxypropoxy)-3H-quinazolin-4-one
Synonyms
7-(3-Hydroxypropoxy)quinazolin-4(3H)-one
CAS Number
557770-89-5
MDL Number
MFCD08443686
PubChem SID
162030702
PubChem CID
16221513

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16221513 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.285122  H Acceptors
H Donor LogD (pH = 5.5) -0.06348004 
LogD (pH = 7.4) -0.063566856  Log P -0.06307174 
Molar Refractivity 60.5203 cm3 Polarizability 21.846203 Å3
Polar Surface Area 70.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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