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72873-74-6 molecular structure
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4-[6-(4-fluorophenyl)-2H,3H-imidazo[2,1-b][1,3]thiazol-5-yl]pyridine

ChemBase ID: 153808
Molecular Formular: C16H12FN3S
Molecular Mass: 297.3499832
Monoisotopic Mass: 297.07359662
SMILES and InChIs

SMILES:
c1cc(ccc1c1c(n2c(n1)SCC2)c1ccncc1)F
Canonical SMILES:
Fc1ccc(cc1)c1nc2n(c1c1ccncc1)CCS2
InChI:
InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
InChIKey:
YOELZIQOLWZLQC-UHFFFAOYSA-N

Cite this record

CBID:153808 http://www.chembase.cn/molecule-153808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[6-(4-fluorophenyl)-2H,3H-imidazo[2,1-b][1,3]thiazol-5-yl]pyridine
IUPAC Traditional name
4-[6-(4-fluorophenyl)-2H,3H-imidazo[2,1-b][1,3]thiazol-5-yl]pyridine
Synonyms
6-(4-Fluorophenyl)-5-(4-pyridyl)-2,3-dihydroimidazo[2,1-b]-thiazole
SKF-86002
CAS Number
72873-74-6
MDL Number
MFCD00869367
PubChem SID
24724598
162247947
PubChem CID
5228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S0193 external link Add to cart Please log in.
Data Source Data ID
PubChem 5228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4030457  LogD (pH = 7.4) 3.483888 
Log P 3.4850404  Molar Refractivity 82.2133 cm3
Polarizability 33.746864 Å3 Polar Surface Area 30.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble >10 mg/mL expand Show data source
Apperance
off-white solid expand Show data source
Melting Point
189-190 °C(lit.) expand Show data source
Storage Condition
protect from light expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... IL1B(3553), TNF(7124)rat ... Alox5(25290) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H12N3FS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S0193 external link
Biochem/physiol Actions
p38 MAP kinase inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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