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913835-27-5 molecular structure
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[4-(propan-2-yl)pyrimidin-5-yl]boronic acid

ChemBase ID: 92733
Molecular Formular: C7H11BN2O2
Molecular Mass: 165.98544
Monoisotopic Mass: 166.091358
SMILES and InChIs

SMILES:
n1cnc(c(c1)B(O)O)C(C)C
Canonical SMILES:
CC(c1ncncc1B(O)O)C
InChI:
InChI=1S/C7H11BN2O2/c1-5(2)7-6(8(11)12)3-9-4-10-7/h3-5,11-12H,1-2H3
InChIKey:
SMZXLPHORPDPKW-UHFFFAOYSA-N

Cite this record

CBID:92733 http://www.chembase.cn/molecule-92733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(propan-2-yl)pyrimidin-5-yl]boronic acid
IUPAC Traditional name
4-isopropylpyrimidin-5-ylboronic acid
Synonyms
4-Isopropylpyrimidine-5-boronic acid 95%
4-Isopropylpyrimidine-5-boronic acid
4-异丙基嘧啶-5-硼酸
CAS Number
913835-27-5
MDL Number
MFCD08235084
PubChem SID
162079431
PubChem CID
44119845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 17.20582 Å3 Polar Surface Area 66.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 8.084687  H Acceptors
H Donor LogD (pH = 5.5) 0.8666556 
LogD (pH = 7.4) 0.7865785  Log P 0.8678 
Molar Refractivity 41.0607 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104-109°C expand Show data source
104-109°C expand Show data source
Storage Warning
Irritant/Keep Cold 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
26-37-60 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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