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1175273-62-7 molecular structure
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4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine hydrochloride

ChemBase ID: 89544
Molecular Formular: C14H25BClN3O2
Molecular Mass: 313.6312
Monoisotopic Mass: 313.17283514
SMILES and InChIs

SMILES:
B1(c2cn(C3CCNCC3)nc2)OC(C)(C)C(O1)(C)C.Cl
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnn(c1)C1CCNCC1.Cl
InChI:
InChI=1S/C14H24BN3O2.ClH/c1-13(2)14(3,4)20-15(19-13)11-9-17-18(10-11)12-5-7-16-8-6-12;/h9-10,12,16H,5-8H2,1-4H3;1H
InChIKey:
RQDQQBQYIWUHMD-UHFFFAOYSA-N

Cite this record

CBID:89544 http://www.chembase.cn/molecule-89544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine hydrochloride
IUPAC Traditional name
4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine hydrochloride
Synonyms
4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine hydrochloride
1-(Piperidin-4-yl)-4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole hydrochloride
1-(Piperidin-4-yl)-1H-pyrazole-4-boronic acid, pinacol ester hydrochloride
CAS Number
1175273-62-7
PubChem SID
162076421
PubChem CID
66759182

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 66759182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.778086  LogD (pH = 7.4) -0.8809252 
Log P 1.789  Molar Refractivity 84.7729 cm3
Polarizability 30.7404 Å3 Polar Surface Area 48.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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