[3-(pyrrolidin-1-ylmethyl)phenyl]boronic acid propan-2-ol hydrochloride

• ChemBase ID: 55551
• Molecular Formular: C14H25BClNO3
• Molecular Mass: 301.6172
• Monoisotopic Mass: 301.16160175
• SMILES: B(c1cc(CN2CCCC2)ccc1)(O)O.Cl.C(O)(C)C
• Canonical SMILES: OB(c1cccc(c1)CN1CCCC1)O.CC(O)C.Cl
• InChI: InChI=1S/C11H16BNO2.C3H8O.ClH/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3(2)4;/h3-5,8,14-15H,1-2,6-7,9H2;3-4H,1-2H3;1H
• InChIKey: WYCOMWJHXBWLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrrolidin-1-ylmethyl)phenyl]boronic acid propan-2-ol hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)phenylboronic acid isopropyl alcohol hydrochloride
• Synonyms: [3-(Pyrrolidin-1-ylmethyl)phenyl]boronic acid hydrochloride propan-2-ol

Database IDs

• MDL Number: MFCD18071426
• PubChem SID: 162060314
• PubChem CID: 56773617

CALCULATED PROPERTIES

• Acid pKa: 8.961112
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1204122
• LogD (pH = 7.4): 0.6637568
• Log P: 1.2679021
• Molar Refractivity: 56.6872 cm^3
• Polarizability: 23.539843 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false