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51264-79-0 molecular structure
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2-(4-formyl-2-methoxyphenoxy)propanoic acid

ChemBase ID: 283778
Molecular Formular: C11H12O5
Molecular Mass: 224.20998
Monoisotopic Mass: 224.06847348
SMILES and InChIs

SMILES:
O(c1c(cc(C=O)cc1)OC)C(C(=O)O)C
Canonical SMILES:
COc1cc(C=O)ccc1OC(C(=O)O)C
InChI:
InChI=1S/C11H12O5/c1-7(11(13)14)16-9-4-3-8(6-12)5-10(9)15-2/h3-7H,1-2H3,(H,13,14)
InChIKey:
MLHKYEYVHIVNMU-UHFFFAOYSA-N

Cite this record

CBID:283778 http://www.chembase.cn/molecule-283778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-formyl-2-methoxyphenoxy)propanoic acid
IUPAC Traditional name
2-(4-formyl-2-methoxyphenoxy)propanoic acid
Synonyms
2-(4-formyl-2-methoxyphenoxy)propanoic acid
CAS Number
51264-79-0
MDL Number
MFCD03992119
PubChem SID
180669309
PubChem CID
2910982

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2910982 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1354349  H Acceptors
H Donor LogD (pH = 5.5) -0.9205474 
LogD (pH = 7.4) -2.038973  Log P 1.4171532 
Molar Refractivity 56.1469 cm3 Polarizability 21.537231 Å3
Polar Surface Area 72.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.047 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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