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841222-62-6 molecular structure
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4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid

ChemBase ID: 91190
Molecular Formular: C8H7NO2S
Molecular Mass: 181.21168
Monoisotopic Mass: 181.01974947
SMILES and InChIs

SMILES:
n1(c2c(scc2)cc1C(=O)O)C
Canonical SMILES:
OC(=O)c1cc2c(n1C)ccs2
InChI:
InChI=1S/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey:
TZHAUWSWUZWKLK-UHFFFAOYSA-N

Cite this record

CBID:91190 http://www.chembase.cn/molecule-91190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
IUPAC Traditional name
4-methylthieno[3,2-b]pyrrole-5-carboxylic acid
Synonyms
4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid 97%
4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CAS Number
841222-62-6
MDL Number
MFCD04208030
PubChem SID
162077894
PubChem CID
3228395

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3228395 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.285583 Å3 Polar Surface Area 42.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.3731747  H Acceptors
H Donor LogD (pH = 5.5) -0.35338703 
LogD (pH = 7.4) -1.6497252  Log P 1.7598159 
Molar Refractivity 46.0648 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
154-156.5°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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