Home > Compound List > Compound details
2429-71-2 molecular structure
click picture or here to close

7-azabicyclo[4.1.0]hepta-1,3,5-triene

ChemBase ID: 108853
Molecular Formular: C6H5N
Molecular Mass: 91.1106
Monoisotopic Mass: 91.04219917
SMILES and InChIs

SMILES:
N1c2ccccc12
Canonical SMILES:
c1ccc2c(c1)N2
InChI:
InChI=1S/C6H5N/c1-2-4-6-5(3-1)7-6/h1-4,7H
InChIKey:
MIAGWAUWHNPQKI-UHFFFAOYSA-N

Cite this record

CBID:108853 http://www.chembase.cn/molecule-108853.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-azabicyclo[4.1.0]hepta-1,3,5-triene
IUPAC Traditional name
7-azabicyclo[4.1.0]hepta-1,3,5-triene
Synonyms
BENZOAZURINE
CAS Number
2429-71-2
PubChem SID
162094194
PubChem CID
17764529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208990 external link Add to cart Please log in.
Data Source Data ID
PubChem 17764529 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.902637  H Acceptors
H Donor LogD (pH = 5.5) 1.4399241 
LogD (pH = 7.4) 1.4399258  Log P 1.4399258 
Molar Refractivity 28.4862 cm3 Polarizability 10.749188 Å3
Polar Surface Area 21.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208990 external link
MP Biomedicals Rare Chemical collection

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