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105707-24-2 molecular structure
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1-(3-amino-5-phenylthiophen-2-yl)ethan-1-one

ChemBase ID: 101582
Molecular Formular: C12H11NOS
Molecular Mass: 217.28684
Monoisotopic Mass: 217.05613498
SMILES and InChIs

SMILES:
c1(sc(cc1N)c1ccccc1)C(=O)C
Canonical SMILES:
CC(=O)c1sc(cc1N)c1ccccc1
InChI:
InChI=1S/C12H11NOS/c1-8(14)12-10(13)7-11(15-12)9-5-3-2-4-6-9/h2-7H,13H2,1H3
InChIKey:
QAHOJPMILKVSAA-UHFFFAOYSA-N

Cite this record

CBID:101582 http://www.chembase.cn/molecule-101582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-amino-5-phenylthiophen-2-yl)ethan-1-one
IUPAC Traditional name
1-(3-amino-5-phenylthiophen-2-yl)ethanone
Synonyms
1-(3-amino-5-phenyl-2-thienyl)ethan-1-one
2-Acetyl-3-amino-5-phenylthiophene
2-乙酰基-3-氨基-5-苯基噻吩
CAS Number
105707-24-2
MDL Number
MFCD00068132
PubChem SID
162088840
PubChem CID
2807849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2807849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.524231  H Acceptors
H Donor LogD (pH = 5.5) 2.90878 
LogD (pH = 7.4) 2.90878  Log P 2.90878 
Molar Refractivity 62.9714 cm3 Polarizability 24.813961 Å3
Polar Surface Area 43.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-122°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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