{4-[(pyrrolidin-1-yl)methyl]phenyl}boronic acid

• ChemBase ID: 810346
• Molecular Formular: C11H16BNO2
• Molecular Mass: 205.06124
• Monoisotopic Mass: 205.12740916
• SMILES: B(O)(O)c1ccc(cc1)CN1CCCC1
• Canonical SMILES: OB(c1ccc(cc1)CN1CCCC1)O
• InChI: InChI=1S/C11H16BNO2/c14-12(15)11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6,14-15H,1-2,7-9H2
• InChIKey: VXHLRYOCYRFLMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(pyrrolidin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(pyrrolidin-1-ylmethyl)phenylboronic acid
• Synonyms: 4-(1-PYRROLIDINYLMETHYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 1036991-20-4

CALCULATED PROPERTIES

• Acid pKa: 8.560427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4905163
• LogD (pH = 7.4): 0.20832463
• Log P: 1.104419
• Molar Refractivity: 56.6872 cm^3
• Polarizability: 23.539793 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%