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90-53-9 molecular structure
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2-(2,3-dimethoxyphenyl)acetic acid

ChemBase ID: 8423
Molecular Formular: C10H12O4
Molecular Mass: 196.19988
Monoisotopic Mass: 196.07355886
SMILES and InChIs

SMILES:
c1ccc(c(c1OC)OC)CC(=O)O
Canonical SMILES:
COc1c(cccc1OC)CC(=O)O
InChI:
InChI=1S/C10H12O4/c1-13-8-5-3-4-7(6-9(11)12)10(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
InChIKey:
UZULEJNWMHZSGY-UHFFFAOYSA-N

Cite this record

CBID:8423 http://www.chembase.cn/molecule-8423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dimethoxyphenyl)acetic acid
IUPAC Traditional name
(2,3-dimethoxyphenyl)acetic acid
Synonyms
2,3-Dimethoxyphenylacetic acid
2,3-Dimethoxybenzeneacetic Acid
2,3-Dimethoxyphenylacetic Acid
2-(2,3-Dimethoxyphenyl)acetic Acid
NSC 12232
o-Homoveratric Acid
CAS Number
90-53-9
MDL Number
MFCD00060351
PubChem SID
160971730
PubChem CID
135964

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 135964 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8627212  H Acceptors
H Donor LogD (pH = 5.5) -0.34599397 
LogD (pH = 7.4) -1.9368001  Log P 1.2956516 
Molar Refractivity 50.292 cm3 Polarizability 19.596237 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)
Melting Point
82-84°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H669525 external link
o-Homoveratric Acid is a metabolite of hydroxylated phenylalkylamines.

REFERENCES

REFERENCES

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  • • Goodwin, B.L. et al.: Xenobiotica, 24, 129 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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