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368869-97-0 molecular structure
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2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid

ChemBase ID: 86349
Molecular Formular: C12H9NO3S
Molecular Mass: 247.26976
Monoisotopic Mass: 247.03031415
SMILES and InChIs

SMILES:
n1c(c2ccc3c(c2)CCO3)scc1C(=O)O
Canonical SMILES:
OC(=O)c1csc(n1)c1ccc2c(c1)CCO2
InChI:
InChI=1S/C12H9NO3S/c14-12(15)9-6-17-11(13-9)8-1-2-10-7(5-8)3-4-16-10/h1-2,5-6H,3-4H2,(H,14,15)
InChIKey:
NOUOFPSRFBTJCH-UHFFFAOYSA-N

Cite this record

CBID:86349 http://www.chembase.cn/molecule-86349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
IUPAC Traditional name
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
Synonyms
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid 97%
2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylic acid
CAS Number
368869-97-0
MDL Number
MFCD01313485
PubChem SID
162073465
PubChem CID
2742272

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2742272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1775165  H Acceptors
H Donor LogD (pH = 5.5) 0.2811064 
LogD (pH = 7.4) -0.867385  Log P 2.5824592 
Molar Refractivity 73.025 cm3 Polarizability 24.315521 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210-214°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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