(1-benzyl-2,3-dihydro-1H-indol-5-yl)boronic acid

• ChemBase ID: 810337
• Molecular Formular: C15H16BNO2
• Molecular Mass: 253.10404
• Monoisotopic Mass: 253.12740916
• SMILES: B(O)(O)c1cc2CCN(c2cc1)Cc1ccccc1
• Canonical SMILES: OB(c1ccc2c(c1)CCN2Cc1ccccc1)O
• InChI: InChI=1S/C15H16BNO2/c18-16(19)14-6-7-15-13(10-14)8-9-17(15)11-12-4-2-1-3-5-12/h1-7,10,18-19H,8-9,11H2
• InChIKey: SMFVPKLSRGRXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-2,3-dihydro-1H-indol-5-yl)boronic acid
• IUPAC Traditional name: 1-benzyl-2,3-dihydroindol-5-ylboronic acid
• Synonyms: 1-(BENZYL)-5-INDOLINEBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.088301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6623497
• LogD (pH = 7.4): 3.6537352
• Log P: 3.6625
• Molar Refractivity: 72.9543 cm^3
• Polarizability: 28.993963 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%