[6-(dimethylamino)pyridin-3-yl]boronic acid dihydrochloride

• ChemBase ID: 64155
• Molecular Formular: C7H13BCl2N2O2
• Molecular Mass: 238.90732
• Monoisotopic Mass: 238.04471343
• SMILES: c1c(ncc(c1)B(O)O)N(C)C.Cl.Cl
• Canonical SMILES: OB(c1ccc(nc1)N(C)C)O.Cl.Cl
• InChI: InChI=1S/C7H11BN2O2.2ClH/c1-10(2)7-4-3-6(5-9-7)8(11)12;;/h3-5,11-12H,1-2H3;2*1H
• InChIKey: RGSZPMQSHGYFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(dimethylamino)pyridin-3-yl]boronic acid dihydrochloride
• IUPAC Traditional name: 6-(dimethylamino)pyridin-3-ylboronic acid dihydrochloride
• Synonyms: 6-(Dimethylamino)pyridine-3-boronic acid dihydrochloride; 2-(Dimethylamino)pyridine-5-boronic acid dihydrochloride; 2-(N,N-Dimethylamino)pyridine-5-boronic acid dihydrochloride

Database IDs

• CAS Number: 265664-54-8
• MDL Number: MFCD07189461
• PubChem SID: 162029894
• PubChem CID: 44118205

CALCULATED PROPERTIES

• Acid pKa: 8.737002
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0633932
• LogD (pH = 7.4): 1.2672395
• Log P: 1.2909
• Molar Refractivity: 43.1887 cm^3
• Polarizability: 17.46349 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 96%