(3-chloropyridin-4-yl)boronic acid pentahydrate

• ChemBase ID: 10775
• Molecular Formular: C5H15BClNO7
• Molecular Mass: 247.4391
• Monoisotopic Mass: 247.06300991
• SMILES: c1cncc(c1B(O)O)Cl.O.O.O.O.O
• Canonical SMILES: OB(c1ccncc1Cl)O.O.O.O.O.O
• InChI: InChI=1S/C5H5BClNO2.5H2O/c7-5-3-8-2-1-4(5)6(9)10;;;;;/h1-3,9-10H;5*1H2
• InChIKey: VXVNAGROCBZNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloropyridin-4-yl)boronic acid pentahydrate
• IUPAC Traditional name: 3-chloropyridin-4-ylboronic acid pentahydrate
• Synonyms: 3-Chloro-4-pyridineboronic acid pentahydrate

Database IDs

• MDL Number: MFCD06798221
• PubChem SID: 160974082
• PubChem CID: 45074733

CALCULATED PROPERTIES

• Acid pKa: 8.228224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.845081
• LogD (pH = 7.4): 0.7860549
• Log P: 0.8459
• Molar Refractivity: 33.2514 cm^3
• Polarizability: 14.58597 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%