{1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}boronic acid

• ChemBase ID: 290710
• Molecular Formular: C14H20BNO4
• Molecular Mass: 277.1239
• Monoisotopic Mass: 277.14853853
• SMILES: O=C(N1CCCc2c1ccc(B(O)O)c2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCc2c1ccc(c2)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20BNO4/c1-14(2,3)20-13(17)16-8-4-5-10-9-11(15(18)19)6-7-12(10)16/h6-7,9,18-19H,4-5,8H2,1-3H3
• InChIKey: WCXMMFHVJAIPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinolin-6-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3,4-dihydro-2H-quinolin-6-ylboronic acid
• Synonyms: (1-(tert-Butoxycarbonyl)-1,2,3,4-tetrahydroquinolin-6-yl)boronic acid; 1-(TERT-BUTOXYCARBONYL)-1,2,3,4-TETRAHYDRO-6-QUINOLINYLBORONIC ACID

Database IDs

• CAS Number: 1260150-04-6
• PubChem SID: 180676241
• PubChem CID: 54758865

CALCULATED PROPERTIES

• Acid pKa: 8.717623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5720384
• LogD (pH = 7.4): 2.5519953
• Log P: 2.5723
• Molar Refractivity: 71.9222 cm^3
• Polarizability: 29.42956 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%