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16064-14-5 molecular structure
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6-chloroquinazolin-4-ol

ChemBase ID: 293557
Molecular Formular: C8H5ClN2O
Molecular Mass: 180.5911
Monoisotopic Mass: 180.00904047
SMILES and InChIs

SMILES:
Oc1c2cc(Cl)ccc2ncn1
Canonical SMILES:
Clc1ccc2c(c1)c(O)ncn2
InChI:
InChI=1S/C8H5ClN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKey:
GOBVWEUSCRFCPB-UHFFFAOYSA-N

Cite this record

CBID:293557 http://www.chembase.cn/molecule-293557.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloroquinazolin-4-ol
IUPAC Traditional name
6-chloroquinazolin-4-ol
Synonyms
6-Chloroquinazolin-4-ol
CAS Number
16064-14-5
PubChem SID
180679088
PubChem CID
63206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 63206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.455757  H Acceptors
H Donor LogD (pH = 5.5) 2.319999 
LogD (pH = 7.4) 2.3199956  Log P 2.3199995 
Molar Refractivity 45.8997 cm3 Polarizability 18.522728 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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