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32084-59-6 molecular structure
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6-bromoquinazolin-4-ol

ChemBase ID: 66600
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
n1cnc(c2cc(ccc12)Br)O
Canonical SMILES:
Brc1ccc2c(c1)c(O)ncn2
InChI:
InChI=1S/C8H5BrN2O/c9-5-1-2-7-6(3-5)8(12)11-4-10-7/h1-4H,(H,10,11,12)
InChIKey:
OVEISJPVPHWEHR-UHFFFAOYSA-N

Cite this record

CBID:66600 http://www.chembase.cn/molecule-66600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromoquinazolin-4-ol
IUPAC Traditional name
6-bromoquinazolin-4-ol
Synonyms
6-Bromoquinazolin-4-ol
6-Bromoquinazolin-4-ol
6-Bromo-4-hydroxyquinazoline
CAS Number
32084-59-6
MDL Number
MFCD00115131
PubChem SID
162032337
PubChem CID
699754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 699754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.205964  H Acceptors
H Donor LogD (pH = 5.5) 2.4847069 
LogD (pH = 7.4) 2.4847066  Log P 2.4847074 
Molar Refractivity 48.7177 cm3 Polarizability 19.431547 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
267-271°C expand Show data source
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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