Home > Compound List > Compound details
1125406-99-6 molecular structure
click picture or here to close

3-{6-chloroimidazo[1,2-b]pyridazin-2-yl}benzonitrile

ChemBase ID: 288093
Molecular Formular: C13H7ClN4
Molecular Mass: 254.67448
Monoisotopic Mass: 254.03592392
SMILES and InChIs

SMILES:
N#Cc1cccc(c2cn3nc(Cl)ccc3n2)c1
Canonical SMILES:
N#Cc1cccc(c1)c1cn2c(n1)ccc(n2)Cl
InChI:
InChI=1S/C13H7ClN4/c14-12-4-5-13-16-11(8-18(13)17-12)10-3-1-2-9(6-10)7-15/h1-6,8H
InChIKey:
YBEQOLPTZPSMNQ-UHFFFAOYSA-N

Cite this record

CBID:288093 http://www.chembase.cn/molecule-288093.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{6-chloroimidazo[1,2-b]pyridazin-2-yl}benzonitrile
IUPAC Traditional name
3-{6-chloroimidazo[1,2-b]pyridazin-2-yl}benzonitrile
Synonyms
3-(6-Chloroimidazo[1,2-b]pyridazin-2-yl)benzonitrile
CAS Number
1125406-99-6
MDL Number
MFCD12924860
PubChem SID
180673624
PubChem CID
46835564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD166450 Please log in.
Data Source Data ID
PubChem 46835564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3658326  LogD (pH = 7.4) 3.3663597 
Log P 3.3663664  Molar Refractivity 80.1255 cm3
Polarizability 27.108177 Å3 Polar Surface Area 53.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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