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332163-07-2 molecular structure
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4,5-dimethoxy-2-[2-(thiophen-2-yl)acetamido]benzoic acid

ChemBase ID: 10934
Molecular Formular: C15H15NO5S
Molecular Mass: 321.3483
Monoisotopic Mass: 321.06709359
SMILES and InChIs

SMILES:
c1(c(cc(c(c1)OC)OC)NC(=O)Cc1cccs1)C(=O)O
Canonical SMILES:
COc1cc(NC(=O)Cc2cccs2)c(cc1OC)C(=O)O
InChI:
InChI=1S/C15H15NO5S/c1-20-12-7-10(15(18)19)11(8-13(12)21-2)16-14(17)6-9-4-3-5-22-9/h3-5,7-8H,6H2,1-2H3,(H,16,17)(H,18,19)
InChIKey:
HJIRMBCDMYOXQI-UHFFFAOYSA-N

Cite this record

CBID:10934 http://www.chembase.cn/molecule-10934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethoxy-2-[2-(thiophen-2-yl)acetamido]benzoic acid
IUPAC Traditional name
4,5-dimethoxy-2-[2-(thiophen-2-yl)acetamido]benzoic acid
Synonyms
4,5-dimethoxy-2-[(thien-2-ylacetyl)amino]benzoic acid
4,5-Dimethoxy-2-(2-thiophen-2-yl-acetylamino)-benzoic acid
CAS Number
332163-07-2
MDL Number
MFCD01973887
PubChem SID
160974241
PubChem CID
773367

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 773367 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.622518  H Acceptors
H Donor LogD (pH = 5.5) 1.0767872 
LogD (pH = 7.4) -0.38463074  Log P 2.9504178 
Molar Refractivity 82.7154 cm3 Polarizability 30.919687 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
195 - 197°C expand Show data source
Hydrophobicity(logP)
2.662 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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