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26176-21-6 molecular structure
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2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

ChemBase ID: 30072
Molecular Formular: C13H13NO2S
Molecular Mass: 247.31282
Monoisotopic Mass: 247.06669966
SMILES and InChIs

SMILES:
c1(c(c2c(s1)CCCC2)C(=O)O)n1cccc1
Canonical SMILES:
OC(=O)c1c(sc2c1CCCC2)n1cccc1
InChI:
InChI=1S/C13H13NO2S/c15-13(16)11-9-5-1-2-6-10(9)17-12(11)14-7-3-4-8-14/h3-4,7-8H,1-2,5-6H2,(H,15,16)
InChIKey:
PQZRKVPZZLXACN-UHFFFAOYSA-N

Cite this record

CBID:30072 http://www.chembase.cn/molecule-30072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
IUPAC Traditional name
2-(pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Synonyms
2-Pyrrol-1-yl-4,5,6,7-tetrahydro-benzo[b]-thiophene-3-carboxylic acid
2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
2-(1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
CAS Number
26176-21-6
MDL Number
MFCD00297443
PubChem SID
160993379
PubChem CID
913166

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4956605  H Acceptors
H Donor LogD (pH = 5.5) 1.0482308 
LogD (pH = 7.4) -0.4296939  Log P 3.0478 
Molar Refractivity 76.7526 cm3 Polarizability 25.134691 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
159 - 161°C expand Show data source
Partition Coefficient
3.114 expand Show data source
Hydrophobicity(logP)
4.281 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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