(4-cyanothiophen-2-yl)boronic acid

• ChemBase ID: 800520
• Molecular Formular: C5H4BNO2S
• Molecular Mass: 152.96676
• Monoisotopic Mass: 153.00557977
• SMILES: B(O)(O)c1scc(c1)C#N
• Canonical SMILES: N#Cc1csc(c1)B(O)O
• InChI: InChI=1S/C5H4BNO2S/c7-2-4-1-5(6(8)9)10-3-4/h1,3,8-9H
• InChIKey: ILPFIHSHRLQDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyanothiophen-2-yl)boronic acid
• IUPAC Traditional name: 4-cyanothiophen-2-ylboronic acid
• Synonyms: 4-CYANO-2-THIOPHENEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 7.858016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.04681
• LogD (pH = 7.4): 0.91940933
• Log P: 1.0487
• Molar Refractivity: 32.5908 cm^3
• Polarizability: 14.102443 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%