(5-amino-2-chloropyridin-3-yl)boronic acid

• ChemBase ID: 815041
• Molecular Formular: C5H6BClN2O2
• Molecular Mass: 172.37734
• Monoisotopic Mass: 172.02108552
• SMILES: B(O)(O)c1c(ncc(c1)N)Cl
• Canonical SMILES: Nc1cnc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H6BClN2O2/c7-5-4(6(10)11)1-3(8)2-9-5/h1-2,10-11H,8H2
• InChIKey: UIWXQWPYHVLDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-2-chloropyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-amino-2-chloropyridin-3-ylboronic acid
• Synonyms: 5-amino-2-chloropyridin-3-ylboronic acid

Database IDs

• CAS Number: NONE

CALCULATED PROPERTIES

• Acid pKa: 8.091648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.43229175
• LogD (pH = 7.4): 0.3533556
• Log P: 0.4334
• Molar Refractivity: 39.0131 cm^3
• Polarizability: 15.786585 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%