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60472-17-5 molecular structure
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5-(4-fluorophenyl)-1H-imidazol-2-amine

ChemBase ID: 144090
Molecular Formular: C9H8FN3
Molecular Mass: 177.1783232
Monoisotopic Mass: 177.07022549
SMILES and InChIs

SMILES:
c1cc(ccc1c1cnc([nH]1)N)F
Canonical SMILES:
Fc1ccc(cc1)c1cnc([nH]1)N
InChI:
InChI=1S/C9H8FN3/c10-7-3-1-6(2-4-7)8-5-12-9(11)13-8/h1-5H,(H3,11,12,13)
InChIKey:
ANHNVGOEKUWHGJ-UHFFFAOYSA-N

Cite this record

CBID:144090 http://www.chembase.cn/molecule-144090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-fluorophenyl)-1H-imidazol-2-amine
IUPAC Traditional name
4-(4-fluorophenyl)-3H-imidazol-2-amine
Synonyms
5-(4-Fluorophenyl)-1H-imidazol-2-amine
5-(4-fluorophenyl)-1H-imidazol-2-amine
CAS Number
60472-17-5
MDL Number
MFCD11901324
MFCD07382513
PubChem SID
162238307
PubChem CID
13012252

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13012252 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.679359  H Acceptors
H Donor LogD (pH = 5.5) 0.34813863 
LogD (pH = 7.4) 0.49276164  Log P 1.4200282 
Molar Refractivity 48.4166 cm3 Polarizability 18.861204 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Empirical Formula (Hill Notation)
C9H8FN3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00372 external link
Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com.
Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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