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70523-22-7 molecular structure
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(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid

ChemBase ID: 71353
Molecular Formular: C4H5BN2O4
Molecular Mass: 155.9045
Monoisotopic Mass: 156.03423705
SMILES and InChIs

SMILES:
c1(c(=O)[nH]c(=O)[nH]c1)B(O)O
Canonical SMILES:
OB(c1c[nH]c(=O)[nH]c1=O)O
InChI:
InChI=1S/C4H5BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h1,10-11H,(H2,6,7,8,9)
InChIKey:
PVEJOCQTIVCDNO-UHFFFAOYSA-N

Cite this record

CBID:71353 http://www.chembase.cn/molecule-71353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)boronic acid
IUPAC Traditional name
2,4-dioxo-1,3-dihydropyrimidin-5-ylboronic acid
Synonyms
Uracil-5-boronic acid
2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic acid
2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinylboronic acid
Uracil-5-boronic acid
5-Dihydroxyboranyl-1H-pyrimidine-2,4-dione
尿嘧啶-5-硼酸
CAS Number
70523-22-7
MDL Number
MFCD01318983
PubChem SID
162036943
PubChem CID
256205

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.531568  H Acceptors
H Donor LogD (pH = 5.5) -0.63260096 
LogD (pH = 7.4) -0.6629482  Log P -0.6322 
Molar Refractivity 30.5013 cm3 Polarizability 12.9822445 Å3
Polar Surface Area 98.66 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Partition Coefficient
-2.034 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download 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
95+% expand Show data source
97% 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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