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89980-93-8 molecular structure
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4-(5-bromothiophen-2-yl)butanoic acid

ChemBase ID: 251364
Molecular Formular: C8H9BrO2S
Molecular Mass: 249.12486
Monoisotopic Mass: 247.95066253
SMILES and InChIs

SMILES:
s1c(ccc1CCCC(=O)O)Br
Canonical SMILES:
OC(=O)CCCc1ccc(s1)Br
InChI:
InChI=1S/C8H9BrO2S/c9-7-5-4-6(12-7)2-1-3-8(10)11/h4-5H,1-3H2,(H,10,11)
InChIKey:
FOXOELMEGCQMNO-UHFFFAOYSA-N

Cite this record

CBID:251364 http://www.chembase.cn/molecule-251364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(5-bromothiophen-2-yl)butanoic acid
IUPAC Traditional name
4-(5-bromothiophen-2-yl)butanoic acid
Synonyms
4-(5-bromothien-2-yl)butanoic acid
CAS Number
89980-93-8
MDL Number
MFCD06810516
PubChem SID
164307274
PubChem CID
7131746

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-21827 external link Add to cart Please log in.
Data Source Data ID
PubChem 7131746 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7127016  H Acceptors
H Donor LogD (pH = 5.5) 1.561226 
LogD (pH = 7.4) 0.0474499  Log P 3.3477614 
Molar Refractivity 50.3942 cm3 Polarizability 19.898836 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
55 - 57°C expand Show data source
Hydrophobicity(logP)
2.833 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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