Home > Compound List > Compound details
77815-14-6 molecular structure
click picture or here to close

4-(4-fluorophenyl)-1,3-thiazol-2-amine

ChemBase ID: 14843
Molecular Formular: C9H7FN2S
Molecular Mass: 194.2286832
Monoisotopic Mass: 194.03139745
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)F)N
Canonical SMILES:
Fc1ccc(cc1)c1csc(n1)N
InChI:
InChI=1S/C9H7FN2S/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey:
WSOKJBHBMAGBIP-UHFFFAOYSA-N

Cite this record

CBID:14843 http://www.chembase.cn/molecule-14843.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(4-fluorophenyl)-1,3-thiazol-2-amine
Synonyms
4-(4-Fluorophenyl)-1,3-thiazol-2-amine
4-(4-fluorophenyl)thiazol-2-amine
2-Amino-4-(4-fluorophenyl)-1,3-thiazole
CAS Number
77815-14-6
MDL Number
MFCD01086598
PubChem SID
160978150
PubChem CID
722371

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.70677  H Acceptors
H Donor LogD (pH = 5.5) 2.647558 
LogD (pH = 7.4) 2.6629403  Log P 2.6631403 
Molar Refractivity 50.4207 cm3 Polarizability 19.83165 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
102 - 110 °C expand Show data source
102-110°C expand Show data source
Partition Coefficient
2.241 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle