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1073371-73-9 molecular structure
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[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl](1,3-thiazol-2-yl)methanol

ChemBase ID: 296580
Molecular Formular: C16H20BNO3S
Molecular Mass: 317.2109
Monoisotopic Mass: 317.12569491
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(c1nccs1)O
Canonical SMILES:
OC(c1nccs1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H20BNO3S/c1-15(2)16(3,4)21-17(20-15)12-7-5-11(6-8-12)13(19)14-18-9-10-22-14/h5-10,13,19H,1-4H3
InChIKey:
WLBDZEXNSNOBAQ-UHFFFAOYSA-N

Cite this record

CBID:296580 http://www.chembase.cn/molecule-296580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl](1,3-thiazol-2-yl)methanol
IUPAC Traditional name
[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl](1,3-thiazol-2-yl)methanol
Synonyms
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-alpha-(2-thiazolyl)benzyl alcohol
[alpha-(2-Thiazolyl)-4-(hydroxymethyl)]benzeneboronic acid pinacol ester
4-[Hydroxy(2-thiazolyl)methyl]benzeneboronic acid pinacol ester
4-[羟基(2-噻唑基)甲基]苯硼酸频哪酯
CAS Number
1073371-73-9
MDL Number
MFCD09953504
PubChem SID
180682111
PubChem CID
46739067

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46739067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.423374  H Acceptors
H Donor LogD (pH = 5.5) 3.6494226 
LogD (pH = 7.4) 3.649495  Log P 3.6495 
Molar Refractivity 81.4223 cm3 Polarizability 33.825096 Å3
Polar Surface Area 51.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-150°C expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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