Molecule

ID:41653

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₂
Molecular Mass
213.23194
Exact Mass
213.0789786
Charge
0
InChI
InChI=1S/C13H11NO2/c1-10-2-5-12(6-3-10)16-13-7-4-11(9-15)8-14-13/h2-9H,1H3
InChIKey
SISORSWVBWIJDU-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(nc1)Oc1ccc(cc1)C
Isomeric Smiles
n1c(Oc2ccc(cc2)C)ccc(c1)C=O
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.076236
LogD (pH = 7.4)
3.0762417
Log P
3.0762417
Molar Refractivity
62.0806
Polarizability
23.4182
Polar Surface Area
39.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Academic Data
PubChem
2764054
Names and Identifiers
IUPAC Traditional name
6-(4-methylphenoxy)pyridine-3-carbaldehyde
Synonyms
6-(4-Methylphenoxy)nicotinaldehyde
IUPAC name
6-(4-methylphenoxy)pyridine-3-carbaldehyde
Registration numbers
MDL Number
MFCD00974899
PubChem SID
162046416
PubChem CID
2764054
CAS Number
338960-65-9
Properties
Safety Information
TSCA Listed
false
MSDS Link
Storage Warning
IRRITANT
Product Information
Purity
>95%
Physical Property
Melting Point
66-68°C
66 - 68 °C
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
暂无数据
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References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
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