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373384-19-1 molecular structure
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(2-oxo-1,2-dihydropyrimidin-5-yl)boronic acid

ChemBase ID: 813075
Molecular Formular: C4H5BN2O3
Molecular Mass: 139.9051
Monoisotopic Mass: 140.03932243
SMILES and InChIs

SMILES:
B(O)(O)c1cnc(=O)[nH]c1
Canonical SMILES:
OB(c1cnc(=O)[nH]c1)O
InChI:
InChI=1S/C4H5BN2O3/c8-4-6-1-3(2-7-4)5(9)10/h1-2,9-10H,(H,6,7,8)
InChIKey:
CUMUXKDXPIIDJE-UHFFFAOYSA-N

Cite this record

CBID:813075 http://www.chembase.cn/molecule-813075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-oxo-1,2-dihydropyrimidin-5-yl)boronic acid
IUPAC Traditional name
2-oxo-1H-pyrimidin-5-ylboronic acid
Synonyms
(1,2-DIHYDRO-2-OXO-5-PYRIMIDINYL)-BORONIC ACID
CAS Number
373384-19-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33958 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33958 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.31487  H Acceptors
H Donor LogD (pH = 5.5) -0.2066652 
LogD (pH = 7.4) -0.2117477  Log P -0.2066 
Molar Refractivity 29.6108 cm3 Polarizability 12.39937 Å3
Polar Surface Area 81.92 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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