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1310383-68-6 molecular structure
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3-hydroxy-2,3-dimethylbutan-2-yl hydrogen [2-(piperazin-1-yl)-1,3-thiazol-4-yl]boronate

ChemBase ID: 180507
Molecular Formular: C13H24BN3O3S
Molecular Mass: 313.22396
Monoisotopic Mass: 313.16314304
SMILES and InChIs

SMILES:
s1c(nc(c1)B(OC(C)(C)C(O)(C)C)O)N1CCNCC1
Canonical SMILES:
OB(c1csc(n1)N1CCNCC1)OC(C(O)(C)C)(C)C
InChI:
InChI=1S/C13H24BN3O3S/c1-12(2,18)13(3,4)20-14(19)10-9-21-11(16-10)17-7-5-15-6-8-17/h9,15,18-19H,5-8H2,1-4H3
InChIKey:
JJHRLVNJGLWFSD-UHFFFAOYSA-N

Cite this record

CBID:180507 http://www.chembase.cn/molecule-180507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2,3-dimethylbutan-2-yl hydrogen [2-(piperazin-1-yl)-1,3-thiazol-4-yl]boronate
IUPAC Traditional name
3-hydroxy-2,3-dimethylbutan-2-yl hydrogen 2-(piperazin-1-yl)-1,3-thiazol-4-ylboronate
Synonyms
3-Hydroxy-2,3-dimethylbutan-2-yl hydrogen 2-(piperazin-1-yl)thiazol-4-ylboronate
CAS Number
1310383-68-6
PubChem SID
164236417
PubChem CID
71753083

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
CHHZ17005 external link Add to cart Please log in.
Data Source Data ID
PubChem 71753083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.883978  H Acceptors
H Donor LogD (pH = 5.5) -0.7153751 
LogD (pH = 7.4) 0.9429284  Log P 1.2678763 
Molar Refractivity 79.6713 cm3 Polarizability 32.40046 Å3
Polar Surface Area 77.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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