Home > Compound List > Compound details
1003043-55-7 molecular structure
click picture or here to close

(2-ethoxypyrimidin-5-yl)boronic acid

ChemBase ID: 64242
Molecular Formular: C6H9BN2O3
Molecular Mass: 167.95826
Monoisotopic Mass: 168.07062256
SMILES and InChIs

SMILES:
c1(B(O)O)cnc(nc1)OCC
Canonical SMILES:
CCOc1ncc(cn1)B(O)O
InChI:
InChI=1S/C6H9BN2O3/c1-2-12-6-8-3-5(4-9-6)7(10)11/h3-4,10-11H,2H2,1H3
InChIKey:
VTPBKJXRYUDPAJ-UHFFFAOYSA-N

Cite this record

CBID:64242 http://www.chembase.cn/molecule-64242.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-ethoxypyrimidin-5-yl)boronic acid
IUPAC Traditional name
2-ethoxypyrimidin-5-ylboronic acid
Synonyms
2-Ethoxypyrimidine-5-boronic acid
CAS Number
1003043-55-7
MDL Number
MFCD07375134
PubChem SID
162029981
PubChem CID
16427142

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.199064  H Acceptors
H Donor LogD (pH = 5.5) 0.27583653 
LogD (pH = 7.4) 0.21299085  Log P 0.2767 
Molar Refractivity 38.4256 cm3 Polarizability 16.172937 Å3
Polar Surface Area 75.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle