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607-69-2 molecular structure
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2-chloro-3,4-dihydroquinazolin-4-one

ChemBase ID: 241474
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
[nH]1c(=O)c2c(nc1Cl)cccc2
Canonical SMILES:
Clc1nc2ccccc2c(=O)[nH]1
InChI:
InChI=1S/C8H5ClN2O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H,10,11,12)
InChIKey:
CNGRGEDXKHIFIL-UHFFFAOYSA-N

Cite this record

CBID:241474 http://www.chembase.cn/molecule-241474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
2-chloro-3H-quinazolin-4-one
Synonyms
2-chloro-3,4-dihydroquinazolin-4-one
2-Chloroquinazolin-4(3H)-one
CAS Number
607-69-2
MDL Number
MFCD04086742
PubChem SID
164297384
PubChem CID
4088715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4088715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.29477  H Acceptors
H Donor LogD (pH = 5.5) 1.7795519 
LogD (pH = 7.4) 1.7343497  Log P 1.7801672 
Molar Refractivity 48.1029 cm3 Polarizability 16.87965 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.095 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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