[6-(cyclopropylamino)pyridin-2-yl]boronic acid

• ChemBase ID: 804908
• Molecular Formular: C8H11BN2O2
• Molecular Mass: 177.99614
• Monoisotopic Mass: 178.091358
• SMILES: B(O)(O)c1nc(ccc1)NC1CC1
• Canonical SMILES: OB(c1cccc(n1)NC1CC1)O
• InChI: InChI=1S/C8H11BN2O2/c12-9(13)7-2-1-3-8(11-7)10-6-4-5-6/h1-3,6,12-13H,4-5H2,(H,10,11)
• InChIKey: ZHNFDQJLAVSUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(cyclopropylamino)pyridin-2-yl]boronic acid
• IUPAC Traditional name: 6-(cyclopropylamino)pyridin-2-ylboronic acid
• Synonyms: 6-(CYCLOPROPYLAMINO)PYRIDINE-2-BORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.0515375
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.688814
• LogD (pH = 7.4): 1.6077652
• Log P: 1.6952
• Molar Refractivity: 46.4786 cm^3
• Polarizability: 18.583935 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%