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1073354-84-3 molecular structure
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5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol

ChemBase ID: 296371
Molecular Formular: C10H15BN2O3
Molecular Mass: 222.0487
Monoisotopic Mass: 222.11757275
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cnc(nc1)O
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cnc(nc1)O
InChI:
InChI=1S/C10H15BN2O3/c1-9(2)10(3,4)16-11(15-9)7-5-12-8(14)13-6-7/h5-6H,1-4H3,(H,12,13,14)
InChIKey:
JRCSRFGCQSLWNZ-UHFFFAOYSA-N

Cite this record

CBID:296371 http://www.chembase.cn/molecule-296371.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)pyrimidin-2-ol
IUPAC Traditional name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol
Synonyms
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-ol
2-Hydroxypyrimidine-5-boronic acid pinacol ester
2-HYDROXYPYRIMIDINE-5-BORONIC ACID PINACOL ESTER
2-羟基嘧啶-5-硼酸频哪酯
CAS Number
1073354-84-3
MDL Number
MFCD09037497
PubChem SID
180681902
PubChem CID
44755196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44755196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.3594  H Acceptors
H Donor LogD (pH = 5.5) 2.1631 
LogD (pH = 7.4) 2.1630955  Log P 2.1631 
Molar Refractivity 54.3043 cm3 Polarizability 22.849709 Å3
Polar Surface Area 64.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201-204°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
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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