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MFCD01569561 molecular structure
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2-methyl-5-(thiophen-2-yl)furan-3-carboxylic acid

ChemBase ID: 74409
Molecular Formular: C10H8O3S
Molecular Mass: 208.23372
Monoisotopic Mass: 208.01941512
SMILES and InChIs

SMILES:
s1c(ccc1)c1cc(c(o1)C)C(=O)O
Canonical SMILES:
OC(=O)c1cc(oc1C)c1cccs1
InChI:
InChI=1S/C10H8O3S/c1-6-7(10(11)12)5-8(13-6)9-3-2-4-14-9/h2-5H,1H3,(H,11,12)
InChIKey:
YXDCRSXNEOKXDE-UHFFFAOYSA-N

Cite this record

CBID:74409 http://www.chembase.cn/molecule-74409.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-(thiophen-2-yl)furan-3-carboxylic acid
IUPAC Traditional name
2-methyl-5-(thiophen-2-yl)furan-3-carboxylic acid
Synonyms
2-Methyl-5-(thien-2-yl)-3-furoic acid
MDL Number
MFCD01569561
PubChem SID
162039328
PubChem CID
2796026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR100020 external link Add to cart Please log in.
Data Source Data ID
PubChem 2796026 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1237063  H Acceptors
H Donor LogD (pH = 5.5) 0.9238719 
LogD (pH = 7.4) -0.76887715  Log P 2.31501 
Molar Refractivity 52.8809 cm3 Polarizability 20.925419 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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