(5-chloro-2-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 70698
• Molecular Formular: C6H7BClNO3
• Molecular Mass: 187.38868
• Monoisotopic Mass: 187.02075117
• SMILES: c1(cc(c(cn1)Cl)B(O)O)OC
• Canonical SMILES: COc1ncc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H7BClNO3/c1-12-6-2-4(7(10)11)5(8)3-9-6/h2-3,10-11H,1H3
• InChIKey: ONFAPGPPGOLJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-2-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 5-chloro-2-methoxypyridin-4-ylboronic acid
• Synonyms: (5-Chloro-2-methoxypyridin-4-yl)boronic acid

Database IDs

• CAS Number: 475275-69-5
• MDL Number: MFCD06658398
• PubChem SID: 162036411
• PubChem CID: 11030558

CALCULATED PROPERTIES

• Acid pKa: 8.128472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.290785
• LogD (pH = 7.4): 1.2177454
• Log P: 1.2918
• Molar Refractivity: 40.0281 cm^3
• Polarizability: 17.14084 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%