{4-[1-(prop-2-en-1-yl)pyrrolidin-2-yl]phenyl}boronic acid

• ChemBase ID: 812062
• Molecular Formular: C13H18BNO2
• Molecular Mass: 231.09852
• Monoisotopic Mass: 231.14305922
• SMILES: B(O)(O)c1ccc(cc1)C1N(CCC1)CC=C
• Canonical SMILES: C=CCN1CCCC1c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H18BNO2/c1-2-9-15-10-3-4-13(15)11-5-7-12(8-6-11)14(16)17/h2,5-8,13,16-17H,1,3-4,9-10H2
• InChIKey: HCDQSJJOOYFCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[1-(prop-2-en-1-yl)pyrrolidin-2-yl]phenyl}boronic acid
• IUPAC Traditional name: 4-[1-(prop-2-en-1-yl)pyrrolidin-2-yl]phenylboronic acid
• Synonyms: 4-(1-ALLYL-PYRROLIDIN-2YL)BENZENEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.033587
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4446803
• LogD (pH = 7.4): 1.3237674
• Log P: 2.046679
• Molar Refractivity: 65.5201 cm^3
• Polarizability: 26.992058 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%