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1025708-31-9 molecular structure
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile

ChemBase ID: 806735
Molecular Formular: C11H14BN3O2
Molecular Mass: 231.05876
Monoisotopic Mass: 231.1179071
SMILES and InChIs

SMILES:
CC1(C)OB(OC1(C)C)c1cnc(nc1)C#N
Canonical SMILES:
N#Cc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H14BN3O2/c1-10(2)11(3,4)17-12(16-10)8-6-14-9(5-13)15-7-8/h6-7H,1-4H3
InChIKey:
KJQVHJSIJTVCMN-UHFFFAOYSA-N

Cite this record

CBID:806735 http://www.chembase.cn/molecule-806735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
IUPAC Traditional name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carbonitrile
Synonyms
2-CYANOPYRIMIDINE-5-BORONIC ACID PINACOL ESTER
CAS Number
1025708-31-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O24615 external link Add to cart
Data Source Data ID Price
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AJA-O24615 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7339  LogD (pH = 7.4) 2.7339 
Log P 2.7339  Molar Refractivity 57.7599 cm3
Polarizability 24.070515 Å3 Polar Surface Area 68.03 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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