[2-(6-chloropyridin-3-yl)cyclopropyl]boronic acid

• ChemBase ID: 800579
• Molecular Formular: C8H9BClNO2
• Molecular Mass: 197.42656
• Monoisotopic Mass: 197.04148661
• SMILES: B(O)(O)C1C(C1)c1cnc(cc1)Cl
• Canonical SMILES: OB(C1CC1c1ccc(nc1)Cl)O
• InChI: InChI=1S/C8H9BClNO2/c10-8-2-1-5(4-11-8)6-3-7(6)9(12)13/h1-2,4,6-7,12-13H,3H2
• InChIKey: OABXMKZBMZHANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(6-chloropyridin-3-yl)cyclopropyl]boronic acid
• IUPAC Traditional name: 2-(6-chloropyridin-3-yl)cyclopropylboronic acid
• Synonyms: TRANS-2-(6-CHLOROPYRIDIN-3-YL)CYCLOPROPANEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 8.80208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6931487
• LogD (pH = 7.4): 1.6766185
• Log P: 1.6934
• Molar Refractivity: 46.1649 cm^3
• Polarizability: 19.33042 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%