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MFCD09756507 molecular structure
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3-amino-5-phenylthiophene-2-carboxylic acid

ChemBase ID: 252533
Molecular Formular: C11H9NO2S
Molecular Mass: 219.25966
Monoisotopic Mass: 219.03539953
SMILES and InChIs

SMILES:
c1(sc(cc1N)c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1sc(cc1N)c1ccccc1
InChI:
InChI=1S/C11H9NO2S/c12-8-6-9(15-10(8)11(13)14)7-4-2-1-3-5-7/h1-6H,12H2,(H,13,14)
InChIKey:
CADPUALMFMAHDY-UHFFFAOYSA-N

Cite this record

CBID:252533 http://www.chembase.cn/molecule-252533.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-phenylthiophene-2-carboxylic acid
IUPAC Traditional name
3-amino-5-phenylthiophene-2-carboxylic acid
Synonyms
3-amino-5-phenylthiophene-2-carboxylic acid
MDL Number
MFCD09756507
PubChem SID
164308443
PubChem CID
19843282

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25466 external link Add to cart Please log in.
Data Source Data ID
PubChem 19843282 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1483793  H Acceptors
H Donor LogD (pH = 5.5) 1.6410596 
LogD (pH = 7.4) -0.059191138  Log P 3.0087156 
Molar Refractivity 59.8248 cm3 Polarizability 23.393568 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.106 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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