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54146-51-9 molecular structure
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[5-(4-aminophenyl)furan-2-yl]methanol

ChemBase ID: 14884
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)N)oc(cc1)CO
Canonical SMILES:
OCc1ccc(o1)c1ccc(cc1)N
InChI:
InChI=1S/C11H11NO2/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11/h1-6,13H,7,12H2
InChIKey:
PGRYIWSQXZECGD-UHFFFAOYSA-N

Cite this record

CBID:14884 http://www.chembase.cn/molecule-14884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(4-aminophenyl)furan-2-yl]methanol
IUPAC Traditional name
[5-(4-aminophenyl)furan-2-yl]methanol
Synonyms
[5-(4-aminophenyl)-2-furyl]methanol
[5-(4-Amino-phenyl)-furan-2-yl]-methanol
(5-(4-aminophenyl)furan-2-yl)methanol
CAS Number
54146-51-9
MDL Number
MFCD01952800
PubChem SID
160978191
PubChem CID
745887

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 745887 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.784713  H Acceptors
H Donor LogD (pH = 5.5) 1.0018888 
LogD (pH = 7.4) 1.0044107  Log P 1.0044432 
Molar Refractivity 54.9789 cm3 Polarizability 21.745659 Å3
Polar Surface Area 59.39 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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