Home > Compound List > Compound details
83164-31-2 molecular structure
click picture or here to close

2-tert-butylindolizine-3-carbaldehyde

ChemBase ID: 78508
Molecular Formular: C13H15NO
Molecular Mass: 201.2643
Monoisotopic Mass: 201.11536411
SMILES and InChIs

SMILES:
n12ccccc1cc(c2C=O)C(C)(C)C
Canonical SMILES:
O=Cc1n2ccccc2cc1C(C)(C)C
InChI:
InChI=1S/C13H15NO/c1-13(2,3)11-8-10-6-4-5-7-14(10)12(11)9-15/h4-9H,1-3H3
InChIKey:
KEIBKRMCZZZUTD-UHFFFAOYSA-N

Cite this record

CBID:78508 http://www.chembase.cn/molecule-78508.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butylindolizine-3-carbaldehyde
IUPAC Traditional name
2-tert-butylindolizine-3-carbaldehyde
Synonyms
2-(tert-Butyl)-3-formylindolizine
2-(tert-Butyl)indolizine-3-carboxaldehyde
CAS Number
83164-31-2
MDL Number
MFCD08056206
PubChem SID
162043274
PubChem CID
11287130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR1975 external link Add to cart Please log in.
Data Source Data ID
PubChem 11287130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7873194  LogD (pH = 7.4) 2.7873194 
Log P 2.7873194  Molar Refractivity 63.2681 cm3
Polarizability 24.067408 Å3 Polar Surface Area 21.48 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