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21160-53-2 molecular structure
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[2-(4-bromophenyl)-1,3-thiazol-4-yl]methanol

ChemBase ID: 810826
Molecular Formular: C10H8BrNOS
Molecular Mass: 270.14562
Monoisotopic Mass: 268.95099688
SMILES and InChIs

SMILES:
C(O)c1nc(sc1)c1ccc(cc1)Br
Canonical SMILES:
OCc1csc(n1)c1ccc(cc1)Br
InChI:
InChI=1S/C10H8BrNOS/c11-8-3-1-7(2-4-8)10-12-9(5-13)6-14-10/h1-4,6,13H,5H2
InChIKey:
HKIBHFBTMSKGEX-UHFFFAOYSA-N

Cite this record

CBID:810826 http://www.chembase.cn/molecule-810826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-bromophenyl)-1,3-thiazol-4-yl]methanol
IUPAC Traditional name
[2-(4-bromophenyl)-1,3-thiazol-4-yl]methanol
Synonyms
[2-(4-BROMO-PHENYL)-THIAZOL-4-YL]-METHANOL
CAS Number
21160-53-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29794 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29794 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.912651  H Acceptors
H Donor LogD (pH = 5.5) 2.739623 
LogD (pH = 7.4) 2.7396827  Log P 2.7396836 
Molar Refractivity 70.2845 cm3 Polarizability 23.637835 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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