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535934-70-4 molecular structure
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[6-(dimethylamino)pyridin-3-yl]boronic acid

ChemBase ID: 52685
Molecular Formular: C7H11BN2O2
Molecular Mass: 165.98544
Monoisotopic Mass: 166.091358
SMILES and InChIs

SMILES:
c1(cnc(cc1)N(C)C)B(O)O
Canonical SMILES:
OB(c1ccc(nc1)N(C)C)O
InChI:
InChI=1S/C7H11BN2O2/c1-10(2)7-4-3-6(5-9-7)8(11)12/h3-5,11-12H,1-2H3
InChIKey:
NIDRXNINGRRBFV-UHFFFAOYSA-N

Cite this record

CBID:52685 http://www.chembase.cn/molecule-52685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(dimethylamino)pyridin-3-yl]boronic acid
IUPAC Traditional name
6-(dimethylamino)pyridin-3-ylboronic acid
Synonyms
6-(Dimethylamino)pyridin-3-ylboronic acid
6-(DIMETHYLAMINO)PYRIDINE-3-BORONIC ACID
[6-(Dimethylamino)pyridin-3-yl]boronic acid
6-(Dimethylamino)pyridine-3-boronic acid
2-(Dimethylamino)pyridine-5-boronic acid
CAS Number
535934-70-4
579525-46-5
MDL Number
MFCD06409949
PubChem SID
162057448
PubChem CID
2763271

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.737002  H Acceptors
H Donor LogD (pH = 5.5) 1.0633932 
LogD (pH = 7.4) 1.2672395  Log P 1.2909 
Molar Refractivity 43.1887 cm3 Polarizability 17.46349 Å3
Polar Surface Area 56.59 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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