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3139-28-4 molecular structure
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4-[(thiophen-2-ylmethyl)amino]phenol

ChemBase ID: 11591
Molecular Formular: C11H11NOS
Molecular Mass: 205.27614
Monoisotopic Mass: 205.05613498
SMILES and InChIs

SMILES:
c1ccsc1CNc1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)NCc1cccs1
InChI:
InChI=1S/C11H11NOS/c13-10-5-3-9(4-6-10)12-8-11-2-1-7-14-11/h1-7,12-13H,8H2
InChIKey:
RCGVPMFFTDNWMF-UHFFFAOYSA-N

Cite this record

CBID:11591 http://www.chembase.cn/molecule-11591.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(thiophen-2-ylmethyl)amino]phenol
IUPAC Traditional name
4-[(thiophen-2-ylmethyl)amino]phenol
Synonyms
4-[(Thiophen-2-ylmethyl)-amino]-phenol
CAS Number
3139-28-4
MDL Number
MFCD03701708
PubChem SID
160974898
PubChem CID
769669

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
008546 external link Add to cart Please log in.
Data Source Data ID
PubChem 769669 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.335746  H Acceptors
H Donor LogD (pH = 5.5) 2.667803 
LogD (pH = 7.4) 2.7776182  Log P 2.779813 
Molar Refractivity 59.7352 cm3 Polarizability 22.153898 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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