Home > Compound List > Compound details
69543-98-2 molecular structure
click picture or here to close

4-bromo-6-methylpyrimidine

ChemBase ID: 68366
Molecular Formular: C5H5BrN2
Molecular Mass: 173.0106
Monoisotopic Mass: 171.96361017
SMILES and InChIs

SMILES:
c1nc(cc(n1)C)Br
Canonical SMILES:
Cc1ncnc(c1)Br
InChI:
InChI=1S/C5H5BrN2/c1-4-2-5(6)8-3-7-4/h2-3H,1H3
InChIKey:
GBPCCNWUSHSRTM-UHFFFAOYSA-N

Cite this record

CBID:68366 http://www.chembase.cn/molecule-68366.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-6-methylpyrimidine
IUPAC Traditional name
4-bromo-6-methylpyrimidine
Synonyms
4-Bromo-6-methylpyrimidine
CAS Number
69543-98-2
MDL Number
MFCD00234065
PubChem SID
162034097
PubChem CID
45117387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45117387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1553185  LogD (pH = 7.4) 1.1553795 
Log P 1.1553802  Molar Refractivity 35.7788 cm3
Polarizability 13.277425 Å3 Polar Surface Area 25.78 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