Home > Compound List > Compound details
128501-84-8 molecular structure
click picture or here to close

4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde

ChemBase ID: 16989
Molecular Formular: C13H17NO2
Molecular Mass: 219.27958
Monoisotopic Mass: 219.12592879
SMILES and InChIs

SMILES:
c1(CN2CCCC2)c(ccc(c1)C=O)OC
Canonical SMILES:
COc1ccc(cc1CN1CCCC1)C=O
InChI:
InChI=1S/C13H17NO2/c1-16-13-5-4-11(10-15)8-12(13)9-14-6-2-3-7-14/h4-5,8,10H,2-3,6-7,9H2,1H3
InChIKey:
OYSJRUKZNDBZIZ-UHFFFAOYSA-N

Cite this record

CBID:16989 http://www.chembase.cn/molecule-16989.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
IUPAC Traditional name
4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
Synonyms
4-methoxy-3-(pyrrolidin-1-ylmethyl)benzaldehyde
4-Methoxy-3-pyrrolidin-1-ylmethyl-benzaldehyde
CAS Number
128501-84-8
MDL Number
MFCD01876443
PubChem SID
160980296
PubChem CID
828432

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.18506475  LogD (pH = 7.4) 1.4796491 
Log P 1.8752711  Molar Refractivity 65.1889 cm3
Polarizability 24.73944 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.247 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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