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26176-19-2 molecular structure
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4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid

ChemBase ID: 14041
Molecular Formular: C11H11NO2S
Molecular Mass: 221.27554
Monoisotopic Mass: 221.0510496
SMILES and InChIs

SMILES:
c1(c(c(c(s1)C)C)C(=O)O)n1cccc1
Canonical SMILES:
OC(=O)c1c(C)c(sc1n1cccc1)C
InChI:
InChI=1S/C11H11NO2S/c1-7-8(2)15-10(9(7)11(13)14)12-5-3-4-6-12/h3-6H,1-2H3,(H,13,14)
InChIKey:
DFPDCVOFPAYSKG-UHFFFAOYSA-N

Cite this record

CBID:14041 http://www.chembase.cn/molecule-14041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
IUPAC Traditional name
4,5-dimethyl-2-(pyrrol-1-yl)thiophene-3-carboxylic acid
Synonyms
4,5-Dimethyl-2-pyrrol-1-yl-thiophene-3-carboxylic acid
4,5-dimethyl-2-(1H-pyrrol-1-yl)thiophene-3-carboxylic acid
CAS Number
26176-19-2
MDL Number
MFCD00449912
PubChem SID
160977348
PubChem CID
900051

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2994902  H Acceptors
H Donor LogD (pH = 5.5) 1.5147285 
LogD (pH = 7.4) 0.27185872  Log P 3.6980674 
Molar Refractivity 69.4298 cm3 Polarizability 22.18577 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156 - 158°C expand Show data source
Partition Coefficient
2.658 expand Show data source
Hydrophobicity(logP)
3.357 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
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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