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4380-96-5 molecular structure
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[5-(thiophen-2-yl)thiophen-2-yl]methanamine

ChemBase ID: 4747
Molecular Formular: C9H9NS2
Molecular Mass: 195.30446
Monoisotopic Mass: 195.01764129
SMILES and InChIs

SMILES:
NCc1sc(cc1)c1sccc1
Canonical SMILES:
NCc1ccc(s1)c1cccs1
InChI:
InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
InChIKey:
FHYTVXBZSXZMGD-UHFFFAOYSA-N

Cite this record

CBID:4747 http://www.chembase.cn/molecule-4747.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(thiophen-2-yl)thiophen-2-yl]methanamine
IUPAC Traditional name
[5-(thiophen-2-yl)thiophen-2-yl]methanamine
Synonyms
1-(2,2'-bithiophen-5-yl)methanamine
2,2'-bithiophene-5-methylamine
C-[2,2']Bithiophenyl-5-yl-methylamine
5-(Aminomethyl)-[2,2']-bithiophene
CAS Number
4380-96-5
MDL Number
MFCD00110111
PubChem SID
160968179
99443565
PubChem CID
2776424

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) -0.4036301  LogD (pH = 7.4) 1.0495466 
Log P 2.432975  Molar Refractivity 53.2315 cm3
Polarizability 21.969208 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 2.74  LOG S -3.15 
Solubility (Water) 1.37e-01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71-73°C expand Show data source
Storage Warning
Corrosive expand Show data source
Purity
90% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB07094 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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