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306936-14-1 molecular structure
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2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylic acid

ChemBase ID: 74041
Molecular Formular: C12H13NO2S
Molecular Mass: 235.30212
Monoisotopic Mass: 235.06669966
SMILES and InChIs

SMILES:
s1c(ccc1)Cn1c(cc(c1C)C(=O)O)C
Canonical SMILES:
OC(=O)c1cc(n(c1C)Cc1cccs1)C
InChI:
InChI=1S/C12H13NO2S/c1-8-6-11(12(14)15)9(2)13(8)7-10-4-3-5-16-10/h3-6H,7H2,1-2H3,(H,14,15)
InChIKey:
MYRBXKXOHIDTFU-UHFFFAOYSA-N

Cite this record

CBID:74041 http://www.chembase.cn/molecule-74041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethyl-1-(thiophen-2-ylmethyl)-1H-pyrrole-3-carboxylic acid
IUPAC Traditional name
2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylic acid
Synonyms
2,5-Dimethyl-1-(thien-2-ylmethyl)pyrrole-3-carboxylic acid
2,5-dimethyl-1-(2-thienylmethyl)-1H-pyrrole-3-carboxylic acid
2,5-dimethyl-1-(thien-2-ylmethyl)-1H-pyrrole-3-carboxylic acid
CAS Number
306936-14-1
MDL Number
MFCD01567217
PubChem SID
162038960
PubChem CID
2736309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3906305  H Acceptors
H Donor LogD (pH = 5.5) 0.87433517 
LogD (pH = 7.4) -0.43439883  Log P 2.970866 
Molar Refractivity 64.7716 cm3 Polarizability 23.923367 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
180 - 182°C expand Show data source
182-184°C expand Show data source
Hydrophobicity(logP)
3.238 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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