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93448-34-1 molecular structure
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2-[(thiophen-2-ylmethyl)amino]ethan-1-ol

ChemBase ID: 13589
Molecular Formular: C7H11NOS
Molecular Mass: 157.23334
Monoisotopic Mass: 157.05613498
SMILES and InChIs

SMILES:
c1cc(sc1)CNCCO
Canonical SMILES:
OCCNCc1cccs1
InChI:
InChI=1S/C7H11NOS/c9-4-3-8-6-7-2-1-5-10-7/h1-2,5,8-9H,3-4,6H2
InChIKey:
LVERIHWIAUFVNE-UHFFFAOYSA-N

Cite this record

CBID:13589 http://www.chembase.cn/molecule-13589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(thiophen-2-ylmethyl)amino]ethan-1-ol
IUPAC Traditional name
2-[(thiophen-2-ylmethyl)amino]ethanol
Synonyms
2-[(2-thienylmethyl)amino]ethanol
2-[(Thiophen-2-ylmethyl)-amino]-ethanol
CAS Number
93448-34-1
MDL Number
MFCD03821913
PubChem SID
160976896
PubChem CID
3154448

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3154448 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.601582  H Acceptors
H Donor LogD (pH = 5.5) -2.1824658 
LogD (pH = 7.4) -0.59326345  Log P 0.754374 
Molar Refractivity 42.4882 cm3 Polarizability 16.651548 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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