[2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]boronic acid

• ChemBase ID: 71346
• Molecular Formular: C12H18BNO4
• Molecular Mass: 251.08662
• Monoisotopic Mass: 251.13288846
• SMILES: C(=O)(NCc1c(B(O)O)cccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ccccc1B(O)O
• InChI: InChI=1S/C12H18BNO4/c1-12(2,3)18-11(15)14-8-9-6-4-5-7-10(9)13(16)17/h4-7,16-17H,8H2,1-3H3,(H,14,15)
• InChIKey: NVCGSIBAXVRMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]boronic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}phenylboronic acid
• Synonyms: 2-(tert-Butoxycarbonyl)benzylamineboronic acid

Database IDs

• CAS Number: 433969-27-8
• MDL Number: MFCD05663974
• PubChem SID: 162036936
• PubChem CID: 10911965

CALCULATED PROPERTIES

• Acid pKa: 8.65982
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.042401
• LogD (pH = 7.4): 2.0195804
• Log P: 2.0427
• Molar Refractivity: 63.9499 cm^3
• Polarizability: 26.491125 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT