{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}boronic acid

• ChemBase ID: 307433
• Molecular Formular: C12H18BNO2
• Molecular Mass: 219.08782
• Monoisotopic Mass: 219.14305922
• SMILES: N1(C(c2cc(B(O)O)ccc2)C)CCCC1
• Canonical SMILES: CC(c1cccc(c1)B(O)O)N1CCCC1
• InChI: InChI=1S/C12H18BNO2/c1-10(14-7-2-3-8-14)11-5-4-6-12(9-11)13(15)16/h4-6,9-10,15-16H,2-3,7-8H2,1H3
• InChIKey: OSQBDXBDCHOEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[1-(pyrrolidin-1-yl)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[1-(pyrrolidin-1-yl)ethyl]phenylboronic acid
• Synonyms: [3-(1-pyrrolidin-1-ylethyl)phenyl]boronic acid; 3-(1-PYRROLIDINOETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1256355-44-8
• MDL Number: MFCD09864340

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.91947806
• LogD (pH = 7.4): 0.83100855
• Log P: 1.5959239
• Molar Refractivity: 61.106 cm^3
• Polarizability: 25.384048 Å^3
• Polar Surface Area: 43.7 Å^2
• Acid pKa: 8.447332
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%