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93-40-3 molecular structure
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2-(3,4-dimethoxyphenyl)acetic acid

ChemBase ID: 53493
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC(=O)O)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)O
InChI:
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey:
WUAXWQRULBZETB-UHFFFAOYSA-N

Cite this record

CBID:53493 http://www.chembase.cn/molecule-53493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dimethoxyphenyl)acetic acid
IUPAC Traditional name
3,4-dimethoxyphenylacetic acid
homoveratric acid
Synonyms
3,4-Dimethoxyphenylacetic acid
Homoveratric acid
(3,4-Dimethoxyphenyl)acetic acid
HOMOVERATRIC ACID
3,4-Dimethoxyphenylacetic acid
Homoveratric acid
3,4-Dimethoxyphenylacetic acid
3,4-Dimethoxyphenylacetic acid 98%
2-(3,4-Dimethoxyphenyl)acetate
2-(3,4-Dimethoxyphenyl)acetic Acid
3,4-Dimethoxybenzeneacetic Acid
NSC 2753
NSC 27897
高藜芦酸
3,4-二甲氧基苯乙酸
高藜芦酸
3,4-二甲氧基苯乙酸
CAS Number
93-40-3
EC Number
202-244-5
MDL Number
MFCD00004335
Beilstein Number
1110282
PubChem SID
162058256
24893270
24878164
PubChem CID
7139

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8613937  H Acceptors
H Donor LogD (pH = 5.5) -0.34727475 
LogD (pH = 7.4) -1.937457  Log P 1.2956516 
Molar Refractivity 50.292 cm3 Polarizability 19.596045 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
off-white powder expand Show data source
White to Off-White Solid expand Show data source
Melting Point
95-98°C expand Show data source
96-98 °C expand Show data source
96-98 °C(lit.) expand Show data source
96-99°C expand Show data source
97-99°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
AH0675000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥97.0% (T) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Ignition Residue
≤0.3% expand Show data source
Linear Formula
(CH3O)2C6H3CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05207058 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D135909 external link
Packaging
25, 100 g in poly bottle
Toronto Research Chemicals - H669520 external link
Homoveratric Acid is a dopamine metabolite that inhibits brain mitochondrial respiration via monoamine oxidase/H2O2-dependent or non-dependent pathway.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gluck, M.R. et al.: J. Neurochem., 91, 788 (2004)
  • • Morikawa, N. et al.: J. Neurochem., 66, 1174 (2004)
  • • Goodwin, B.L. et al.: Xenobiotica, 24, 129 (2004)
  • • Reacts with formaldehyde in the presence of acid to give an isochromanone: Org. Synth. Coll., 6, 471 (1988):
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PATENTS

PATENTS

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INTERNET

INTERNET

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