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

• ChemBase ID: 78186
• Molecular Formular: C10H18BNO4
• Molecular Mass: 227.06522
• Monoisotopic Mass: 227.13288846
• SMILES: N1(CC=C(CC1)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(=CC1)B(O)O)OC(C)(C)C
• InChI: InChI=1S/C10H18BNO4/c1-10(2,3)16-9(13)12-6-4-8(5-7-12)11(14)15/h4,14-15H,5-7H2,1-3H3
• InChIKey: WHYUAGZAHLUISP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]-1,2,3,6-tetrahydropyridin-4-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3,6-dihydro-2H-pyridin-4-ylboronic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-1,2,3,6-tetrahydropyridine-4-boronic acid; 1,2,3,6-Tetrahydropyridine-4-boronic acid, N-BOC protected; 1(2H)-PYRIDINECARBOXYLIC ACID, 4-BORONO-3,6-DIHYDRO-, 1-(1,1-DIMETHYLETHYL) ESTER

Database IDs

• CAS Number: 844501-00-4
• PubChem SID: 162042999
• PubChem CID: 21931462

CALCULATED PROPERTIES

• Acid pKa: 9.757631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36827615
• LogD (pH = 7.4): 0.3664084
• Log P: 0.3683
• Molar Refractivity: 57.25 cm^3
• Polarizability: 23.337564 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Store under Argon

Product Information

• Purity: 98%