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30235-28-0 molecular structure
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4-(pyridin-4-yl)-1,3-thiazol-2-amine

ChemBase ID: 14929
Molecular Formular: C8H7N3S
Molecular Mass: 177.22628
Monoisotopic Mass: 177.03606824
SMILES and InChIs

SMILES:
c1(c2ccncc2)nc(sc1)N
Canonical SMILES:
Nc1scc(n1)c1ccncc1
InChI:
InChI=1S/C8H7N3S/c9-8-11-7(5-12-8)6-1-3-10-4-2-6/h1-5H,(H2,9,11)
InChIKey:
CUSJGENRTWNHPV-UHFFFAOYSA-N

Cite this record

CBID:14929 http://www.chembase.cn/molecule-14929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-4-yl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(pyridin-4-yl)-1,3-thiazol-2-amine
Synonyms
4-Pyridin-4-yl-thiazol-2-ylamine
2-Amino-4-pyridin-4-yl-1,3-thiazole
4-(4-pyridinyl)-1,3-thiazol-2-amine
4-(pyridin-4-yl)-1,3-thiazol-2-amine
2-Amino-4-(4-pyridyl)thiazole
2-AMINO-4-(4-PYRIDYL)THIAZOLE
4-(pyridin-4-yl)thiazol-2-amine
2-氨基-4-(4-吡啶基)噻唑
CAS Number
30235-28-0
MDL Number
MFCD00490009
PubChem SID
160978236
PubChem CID
930237

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.69383  H Acceptors
H Donor LogD (pH = 5.5) 1.2775187 
LogD (pH = 7.4) 1.3024379  Log P 1.302766 
Molar Refractivity 48.0474 cm3 Polarizability 19.280764 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 175°C expand Show data source
Partition Coefficient
0.856 expand Show data source
Hydrophobicity(logP)
0.939 expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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