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26539-01-5 molecular structure
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3-(3,5-dihydroxyphenyl)propanoic acid

ChemBase ID: 157345
Molecular Formular: C9H10O4
Molecular Mass: 182.1733
Monoisotopic Mass: 182.0579088
SMILES and InChIs

SMILES:
c1c(cc(cc1O)O)CCC(=O)O
Canonical SMILES:
OC(=O)CCc1cc(O)cc(c1)O
InChI:
InChI=1S/C9H10O4/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h3-5,10-11H,1-2H2,(H,12,13)
InChIKey:
ITPFIKQWNDGDLG-UHFFFAOYSA-N

Cite this record

CBID:157345 http://www.chembase.cn/molecule-157345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3,5-dihydroxyphenyl)propanoic acid
IUPAC Traditional name
3-(3,5-dihydroxyphenyl)propanoic acid
Synonyms
3-(3,5-Dihydroxyphenyl)-1-propanoic acid
3-(3,5-Dihydroxyphenyl)propionic acid
3,5-Dihydroxyhydrocinnamic acid
3-(3,5-二羟苯基)-1-丙酸
3-(3,5-二羟苯基)丙酸
3,5-二羟苯基丙酸
CAS Number
26539-01-5
MDL Number
MFCD12923243
Beilstein Number
2723516
PubChem SID
162251482
PubChem CID
161525

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
56452 external link Add to cart Please log in.
Data Source Data ID
PubChem 161525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.817707  H Acceptors
H Donor LogD (pH = 5.5) -0.23674823 
LogD (pH = 7.4) -1.8125877  Log P 1.4484321 
Molar Refractivity 45.9284 cm3 Polarizability 17.63178 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C9H10O4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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