Home > Compound List > Compound details
162103840 molecular structure
click picture or here to close

1-(2-chloro-5-fluoropyrimidin-4-yl)azepane

ChemBase ID: 71976
Molecular Formular: C10H13ClFN3
Molecular Mass: 229.6817232
Monoisotopic Mass: 229.07820333
SMILES and InChIs

SMILES:
c1nc(nc(c1F)N1CCCCCC1)Cl
Canonical SMILES:
Fc1cnc(nc1N1CCCCCC1)Cl
InChI:
InChI=1S/C10H13ClFN3/c11-10-13-7-8(12)9(14-10)15-5-3-1-2-4-6-15/h7H,1-6H2
InChIKey:
OJIIYIYZHXQQPS-UHFFFAOYSA-N

Cite this record

CBID:71976 http://www.chembase.cn/molecule-71976.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-chloro-5-fluoropyrimidin-4-yl)azepane
IUPAC Traditional name
1-(2-chloro-5-fluoropyrimidin-4-yl)azepane
Synonyms
1-(2-Chloro-5-fluoropyrimidin-4-yl)azepane
PubChem SID
162103840
PubChem CID
56763781

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
077599 external link Add to cart Please log in.
Data Source Data ID
PubChem 56763781 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0984135  LogD (pH = 7.4) 3.0984237 
Log P 3.098424  Molar Refractivity 59.9224 cm3
Polarizability 21.738565 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download 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