(1-benzyl-1,2,3,4-tetrahydroquinolin-6-yl)boronic acid

• ChemBase ID: 810347
• Molecular Formular: C16H18BNO2
• Molecular Mass: 267.13062
• Monoisotopic Mass: 267.14305922
• SMILES: B(O)(O)c1ccc2c(c1)CCCN2Cc1ccccc1
• Canonical SMILES: OB(c1ccc2c(c1)CCCN2Cc1ccccc1)O
• InChI: InChI=1S/C16H18BNO2/c19-17(20)15-8-9-16-14(11-15)7-4-10-18(16)12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,19-20H,4,7,10,12H2
• InChIKey: HJXVGTFKWMGNPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-1,2,3,4-tetrahydroquinolin-6-yl)boronic acid
• IUPAC Traditional name: 1-benzyl-3,4-dihydro-2H-quinolin-6-ylboronic acid
• Synonyms: 1-BENZYL-1,2,3,4-TETRAHYDRO-6-QUINOLINYLBORONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 9.092739
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.0584197
• LogD (pH = 7.4): 4.0501204
• Log P: 4.0588
• Molar Refractivity: 77.5553 cm^3
• Polarizability: 30.840012 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%