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214360-47-1 molecular structure
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2,2-dimethylpropyl hydrogen (2-cyanophenyl)boronate

ChemBase ID: 812745
Molecular Formular: C12H16BNO2
Molecular Mass: 217.07194
Monoisotopic Mass: 217.12740916
SMILES and InChIs

SMILES:
B(OCC(C)(C)C)(O)c1c(cccc1)C#N
Canonical SMILES:
N#Cc1ccccc1B(OCC(C)(C)C)O
InChI:
InChI=1S/C12H16BNO2/c1-12(2,3)9-16-13(15)11-7-5-4-6-10(11)8-14/h4-7,15H,9H2,1-3H3
InChIKey:
PHELEFXFZKRETQ-UHFFFAOYSA-N

Cite this record

CBID:812745 http://www.chembase.cn/molecule-812745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylpropyl hydrogen (2-cyanophenyl)boronate
IUPAC Traditional name
2,2-dimethylpropyl hydrogen 2-cyanophenylboronate
Synonyms
2-CYANOPHENYLBORONIC ACID NEOPENTYL ESTER
CAS Number
214360-47-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33313 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33313 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.576318  H Acceptors
H Donor LogD (pH = 5.5) 3.901738 
LogD (pH = 7.4) 3.874243  Log P 3.9021 
Molar Refractivity 58.9497 cm3 Polarizability 24.648611 Å3
Polar Surface Area 53.25 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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