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889672-72-4 molecular structure
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2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

ChemBase ID: 802039
Molecular Formular: C9H13BClNO2S
Molecular Mass: 245.53402
Monoisotopic Mass: 245.04485774
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1sc(nc1)Cl
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnc(s1)Cl
InChI:
InChI=1S/C9H13BClNO2S/c1-8(2)9(3,4)14-10(13-8)6-5-12-7(11)15-6/h5H,1-4H3
InChIKey:
UAXMSLFTXSRLPV-UHFFFAOYSA-N

Cite this record

CBID:802039 http://www.chembase.cn/molecule-802039.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
IUPAC Traditional name
2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
Synonyms
2-CHLOROTHIAZOLE-5-BORONIC ACID PINACOL ESTER
CAS Number
889672-72-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18421 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2747996  LogD (pH = 7.4) 3.2748 
Log P 3.2748  Molar Refractivity 55.1073 cm3
Polarizability 23.845333 Å3 Polar Surface Area 31.35 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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