Home > Compound List > Compound details
1086382-38-8 molecular structure
click picture or here to close

6-bromopyrimidin-4-ol

ChemBase ID: 70665
Molecular Formular: C4H3BrN2O
Molecular Mass: 174.98342
Monoisotopic Mass: 173.94287473
SMILES and InChIs

SMILES:
c1nc(cc(n1)O)Br
Canonical SMILES:
Oc1ncnc(c1)Br
InChI:
InChI=1S/C4H3BrN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
InChIKey:
ZJTSUBVUTCTJNX-UHFFFAOYSA-N

Cite this record

CBID:70665 http://www.chembase.cn/molecule-70665.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromopyrimidin-4-ol
IUPAC Traditional name
6-bromopyrimidin-4-ol
Synonyms
4-Bromo-6-hydroxypyrimidine
6-Bromopyrimidin-4-ol
CAS Number
1086382-38-8
MDL Number
MFCD11223276
PubChem SID
162036378
PubChem CID
45788080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45788080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.131757  H Acceptors
H Donor LogD (pH = 5.5) 1.3149012 
LogD (pH = 7.4) 1.3148229  Log P 1.3149023 
Molar Refractivity 33.4817 cm3 Polarizability 12.284717 Å3
Polar Surface Area 46.01 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

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle