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2104-04-3 molecular structure
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4-(4-methoxyphenyl)-1,3-thiazol-2-amine

ChemBase ID: 13513
Molecular Formular: C10H10N2OS
Molecular Mass: 206.2642
Monoisotopic Mass: 206.05138395
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)OC)N
Canonical SMILES:
COc1ccc(cc1)c1csc(n1)N
InChI:
InChI=1S/C10H10N2OS/c1-13-8-4-2-7(3-5-8)9-6-14-10(11)12-9/h2-6H,1H3,(H2,11,12)
InChIKey:
YPVVEXKDPBRGIK-UHFFFAOYSA-N

Cite this record

CBID:13513 http://www.chembase.cn/molecule-13513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)-1,3-thiazol-2-amine
IUPAC Traditional name
4-(4-methoxyphenyl)-1,3-thiazol-2-amine
Synonyms
4-(4-Methoxyphenyl)-1,3-thiazol-2-amine
2-Amino-4-(4-methoxyphenyl)-1,3-thiazole
4-(4-Methoxyphenyl)-1,3-thiazol-2-amine
4-(4-Methoxy-phenyl)-thiazol-2-ylamine
CAS Number
2104-04-3
2104/4/3
MDL Number
MFCD00170663
PubChem SID
160976820
PubChem CID
159644

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.709494  H Acceptors
H Donor LogD (pH = 5.5) 2.3471076 
LogD (pH = 7.4) 2.3625662  Log P 2.362767 
Molar Refractivity 56.6675 cm3 Polarizability 22.691376 Å3
Polar Surface Area 48.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 - 209 °C expand Show data source
Partition Coefficient
2.044 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
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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