[2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid

• ChemBase ID: 245588
• Molecular Formular: C11H16BNO2
• Molecular Mass: 205.06124
• Monoisotopic Mass: 205.12740916
• SMILES: c1(c(B(O)O)cccc1)CN1CCCC1
• Canonical SMILES: OB(c1ccccc1CN1CCCC1)O
• InChI: InChI=1S/C11H16BNO2/c14-12(15)11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-2,5-6,14-15H,3-4,7-9H2
• InChIKey: PHKRRMUMVOCZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid; {2-[(pyrrolidin-1-yl)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)phenylboronic acid
• Synonyms: [2-(pyrrolidin-1-ylmethyl)phenyl]boronic acid; 2-(1-PYRROLIDINYLMETHYL)PHENYLBORONIC ACID

Database IDs

• MDL Number: MFCD06801714
• PubChem SID: 164301498
• PubChem CID: 11550215

CALCULATED PROPERTIES

• Acid pKa: 8.825724
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8151968
• LogD (pH = 7.4): 0.9616149
• Log P: 1.3413467
• Molar Refractivity: 56.6872 cm^3
• Polarizability: 23.54017 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%; 98%