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83261-26-1 molecular structure
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3-methoxy-5-methylthiophene-2-carboxylic acid

ChemBase ID: 274686
Molecular Formular: C7H8O3S
Molecular Mass: 172.20162
Monoisotopic Mass: 172.01941512
SMILES and InChIs

SMILES:
c1(c(cc(s1)C)OC)C(=O)O
Canonical SMILES:
COc1cc(sc1C(=O)O)C
InChI:
InChI=1S/C7H8O3S/c1-4-3-5(10-2)6(11-4)7(8)9/h3H,1-2H3,(H,8,9)
InChIKey:
IYTOVCKSPJGCOJ-UHFFFAOYSA-N

Cite this record

CBID:274686 http://www.chembase.cn/molecule-274686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxy-5-methylthiophene-2-carboxylic acid
IUPAC Traditional name
3-methoxy-5-methylthiophene-2-carboxylic acid
Synonyms
3-methoxy-5-methyl-2-thiophenecarboxylic acid
3-methoxy-5-methylthiophene-2-carboxylic acid
CAS Number
83261-26-1
MDL Number
MFCD17012773
PubChem SID
164330596
PubChem CID
13061857

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13061857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1139326  H Acceptors
H Donor LogD (pH = 5.5) 0.6314467 
LogD (pH = 7.4) -1.0582294  Log P 2.0318997 
Molar Refractivity 41.7236 cm3 Polarizability 15.716362 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
159 - 161°C expand Show data source
Hydrophobicity(logP)
1.822 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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