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115473-15-9 molecular structure
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2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride

ChemBase ID: 50746
Molecular Formular: C7H10ClNOS
Molecular Mass: 191.6784
Monoisotopic Mass: 191.01716263
SMILES and InChIs

SMILES:
C12=CC(=O)SC1CCNC2.Cl
Canonical SMILES:
O=C1C=C2C(S1)CCNC2.Cl
InChI:
InChI=1S/C7H9NOS.ClH/c9-7-3-5-4-8-2-1-6(5)10-7;/h3,6,8H,1-2,4H2;1H
InChIKey:
PUQKTVAKLPDUAW-UHFFFAOYSA-N

Cite this record

CBID:50746 http://www.chembase.cn/molecule-50746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride
IUPAC Traditional name
4H,5H,6H,7H,7aH-thieno[3,2-c]pyridin-2-one hydrochloride
Synonyms
2H,4H,5H,6H,7H,7AH-Thieno[3,2-c]pyridin-2-one hydrochloride
5,6,7,7a-Tetrahydrothieno[3,2-c]pyridine-2(4H)-one hydrochloride
5,6,7,7a-Tetrahydro-thieno[3,2-c]pyridin-2(4H)-one Hydrochloride
5,6,7,7a-Tetrahydrothieno[3,2-c]pyridinone Hydrochloride
CAS Number
115473-15-9
MDL Number
MFCD11111130
PubChem SID
162055509
PubChem CID
23435874

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.013347  H Acceptors
H Donor LogD (pH = 5.5) -2.5296311 
LogD (pH = 7.4) -1.3668741  Log P -1.2662833 
Molar Refractivity 42.6969 cm3 Polarizability 16.62767 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Light Tan Solid expand Show data source
Melting Point
>210°C (dec) expand Show data source
215 < dec °C expand Show data source
Hydrophobicity(logP)
-0.37 expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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