Home > Compound List > Compound details
25823-53-4 molecular structure
click picture or here to close

5-chloro-3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene

ChemBase ID: 77527
Molecular Formular: C13H11ClN2
Molecular Mass: 230.69284
Monoisotopic Mass: 230.06107604
SMILES and InChIs

SMILES:
n1nc(cc2c1c1c(cccc1)CCC2)Cl
Canonical SMILES:
Clc1nnc2c(c1)CCCc1c2cccc1
InChI:
InChI=1S/C13H11ClN2/c14-12-8-10-6-3-5-9-4-1-2-7-11(9)13(10)16-15-12/h1-2,4,7-8H,3,5-6H2
InChIKey:
PJMKITDIWYPIHU-UHFFFAOYSA-N

Cite this record

CBID:77527 http://www.chembase.cn/molecule-77527.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene
IUPAC Traditional name
5-chloro-3,4-diazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2(7),3,5,12,14-hexaene
Synonyms
3-Chloro-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-c]pyridazine
CAS Number
25823-53-4
MDL Number
MFCD06801335
PubChem SID
162042399
PubChem CID
14126159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR14956 external link Add to cart Please log in.
Data Source Data ID
PubChem 14126159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6407838  LogD (pH = 7.4) 3.6407864 
Log P 3.6407864  Molar Refractivity 67.2759 cm3
Polarizability 26.090338 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant 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