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446065-20-9 molecular structure
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4-(3-fluorophenyl)-1,3-thiazol-2-amine

ChemBase ID: 98453
Molecular Formular: C9H7FN2S
Molecular Mass: 194.2286832
Monoisotopic Mass: 194.03139745
SMILES and InChIs

SMILES:
n1c(scc1c1cccc(c1)F)N
Canonical SMILES:
Fc1cccc(c1)c1csc(n1)N
InChI:
InChI=1S/C9H7FN2S/c10-7-3-1-2-6(4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey:
XBHHILITQUEDDC-UHFFFAOYSA-N

Cite this record

CBID:98453 http://www.chembase.cn/molecule-98453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-fluorophenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(3-fluorophenyl)-1,3-thiazol-2-amine
Synonyms
2-Amino-4-(3-fluorophenyl)-1,3-thiazole
4-(3-fluorophenyl)-1,3-thiazol-2-amine
CAS Number
446065-20-9
MDL Number
MFCD03094297
PubChem SID
162084879
PubChem CID
777996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 777996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.694387  H Acceptors
H Donor LogD (pH = 5.5) 2.6479633 
LogD (pH = 7.4) 2.6629457  Log P 2.6631403 
Molar Refractivity 50.4207 cm3 Polarizability 19.835154 Å3
Polar Surface Area 38.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113 - 115°C expand Show data source
Hydrophobicity(logP)
2.479 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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