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1034924-06-5 molecular structure
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(2-methylpyrimidin-5-yl)boronic acid

ChemBase ID: 180371
Molecular Formular: C5H7BN2O2
Molecular Mass: 137.93228
Monoisotopic Mass: 138.06005787
SMILES and InChIs

SMILES:
c1(ncc(cn1)B(O)O)C
Canonical SMILES:
OB(c1cnc(nc1)C)O
InChI:
InChI=1S/C5H7BN2O2/c1-4-7-2-5(3-8-4)6(9)10/h2-3,9-10H,1H3
InChIKey:
BTJLWJOEZRVRNL-UHFFFAOYSA-N

Cite this record

CBID:180371 http://www.chembase.cn/molecule-180371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-methylpyrimidin-5-yl)boronic acid
IUPAC Traditional name
2-methylpyrimidin-5-ylboronic acid
Synonyms
2-Methylpyrimidine-5-boronic acid
(2-METHYLPYRIMIDIN-5-YL)BORONIC ACID
CAS Number
1034924-06-5
PubChem SID
164236281
PubChem CID
45787274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45787274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.17726  H Acceptors
H Donor LogD (pH = 5.5) 0.42885175 
LogD (pH = 7.4) 0.36304757  Log P 0.4298 
Molar Refractivity 31.8922 cm3 Polarizability 13.542373 Å3
Polar Surface Area 66.24 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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