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1033-16-5 molecular structure
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2-(3,5-dichloro-2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one

ChemBase ID: 75261
Molecular Formular: C14H8Cl2N2O2
Molecular Mass: 307.13152
Monoisotopic Mass: 305.99628287
SMILES and InChIs

SMILES:
[nH]1c(nc2ccccc2c1=O)c1cc(cc(c1O)Cl)Cl
Canonical SMILES:
Clc1cc(Cl)c(c(c1)c1nc2ccccc2c(=O)[nH]1)O
InChI:
InChI=1S/C14H8Cl2N2O2/c15-7-5-9(12(19)10(16)6-7)13-17-11-4-2-1-3-8(11)14(20)18-13/h1-6,19H,(H,17,18,20)
InChIKey:
IZKYBVYMLNWKGE-UHFFFAOYSA-N

Cite this record

CBID:75261 http://www.chembase.cn/molecule-75261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dichloro-2-hydroxyphenyl)-3,4-dihydroquinazolin-4-one
IUPAC Traditional name
2-(3,5-dichloro-2-hydroxyphenyl)-3H-quinazolin-4-one
Synonyms
2-(3',5'-Dichloro-2'-hydroxyphenyl)-4-quinazoline
CAS Number
1033-16-5
MDL Number
MFCD04038942
PubChem SID
162040179
PubChem CID
5463990

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR11153 external link Add to cart Please log in.
Data Source Data ID
PubChem 5463990 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7000365  H Acceptors
H Donor LogD (pH = 5.5) 3.5057864 
LogD (pH = 7.4) 2.7701175  Log P 3.532139 
Molar Refractivity 79.6509 cm3 Polarizability 28.995964 Å3
Polar Surface Area 61.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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