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21344-90-1 molecular structure
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4-(2-chlorophenyl)-1,3-thiazol-2-amine

ChemBase ID: 25247
Molecular Formular: C9H7ClN2S
Molecular Mass: 210.68328
Monoisotopic Mass: 210.00184691
SMILES and InChIs

SMILES:
n1c(c2c(Cl)cccc2)csc1N
Canonical SMILES:
Nc1scc(n1)c1ccccc1Cl
InChI:
InChI=1S/C9H7ClN2S/c10-7-4-2-1-3-6(7)8-5-13-9(11)12-8/h1-5H,(H2,11,12)
InChIKey:
GWXQQHVBVMLZLU-UHFFFAOYSA-N

Cite this record

CBID:25247 http://www.chembase.cn/molecule-25247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-chlorophenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(2-chlorophenyl)-1,3-thiazol-2-amine
Synonyms
4-(2-Chlorophenyl)-1,3-thiazol-2-amine
4-(2-Chlorophenyl)-1,3-thiazol-2-amine
2-Amino-4-(2-chlorophenyl)-1,3-thiazole
4-(2-Chlorophenyl)thiazol-2-amine
CAS Number
21344-90-1
MDL Number
MFCD01315352
PubChem SID
160988554
PubChem CID
224764

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.661451  H Acceptors
H Donor LogD (pH = 5.5) 3.1109583 
LogD (pH = 7.4) 3.12431  Log P 3.124483 
Molar Refractivity 55.0091 cm3 Polarizability 22.054737 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
132 - 138 °C expand Show data source
Hydrophobicity(logP)
2.799 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
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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