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

• ChemBase ID: 68787
• Molecular Formular: C5H7BClNO3
• Molecular Mass: 175.37798
• Monoisotopic Mass: 175.02075117
• SMILES: c1c(c(ccn1)B(O)O)Cl.O
• Canonical SMILES: OB(c1ccncc1Cl)O.O
• InChI: InChI=1S/C5H5BClNO2.H2O/c7-5-3-8-2-1-4(5)6(9)10;/h1-3,9-10H;1H2
• InChIKey: FRQBKPHRQRPPDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 458532-98-4; 1256355-22-2
• MDL Number: MFCD03453058
• PubChem SID: 162034517
• PubChem CID: 17998756

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: 95+%; 98%