Home > Compound List > Compound details
1169402-51-0 molecular structure
click picture or here to close

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide

ChemBase ID: 298114
Molecular Formular: C12H17BN2O3
Molecular Mass: 248.08598
Monoisotopic Mass: 248.13322281
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(cnc1)C(=O)N
Canonical SMILES:
NC(=O)c1cncc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H17BN2O3/c1-11(2)12(3,4)18-13(17-11)9-5-8(10(14)16)6-15-7-9/h5-7H,1-4H3,(H2,14,16)
InChIKey:
NJLZODHYCOZPBJ-UHFFFAOYSA-N

Cite this record

CBID:298114 http://www.chembase.cn/molecule-298114.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
IUPAC Traditional name
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide
Synonyms
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinamide
5-Carbamoylpyridine-3-boronic acid pinacol ester
5-氨基甲酰吡啶-3-硼酸频哪酯
CAS Number
1169402-51-0
MDL Number
MFCD11878274
PubChem SID
180683645
PubChem CID
59023117

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H52330 external link Add to cart Please log in.
Data Source Data ID
PubChem 59023117 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.937234  H Acceptors
H Donor LogD (pH = 5.5) 1.2392914 
LogD (pH = 7.4) 1.2395949  Log P 1.2396 
Molar Refractivity 62.6346 cm3 Polarizability 25.950964 Å3
Polar Surface Area 74.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) 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
96% 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