(6-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)boronic acid

• ChemBase ID: 802805
• Molecular Formular: C10H15BN2O4
• Molecular Mass: 238.0481
• Monoisotopic Mass: 238.11248737
• SMILES: B(O)(O)c1cnc(cc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)B(O)O
• InChI: InChI=1S/C10H15BN2O4/c1-10(2,3)17-9(14)13-8-5-4-7(6-12-8)11(15)16/h4-6,15-16H,1-3H3,(H,12,13,14)
• InChIKey: KAFAFKANQAGBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-{[(tert-butoxy)carbonyl]amino}pyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-[(tert-butoxycarbonyl)amino]pyridin-3-ylboronic acid
• Synonyms: 6-(TERT-BUTOXYCARBONYLAMINO)PYRIDIN-3-YLBORONIC ACID

Database IDs

• CAS Number: 883231-20-7

CALCULATED PROPERTIES

• Acid pKa: 8.402443
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.81015
• LogD (pH = 7.4): 1.7701335
• Log P: 1.8111
• Molar Refractivity: 59.0523 cm^3
• Polarizability: 23.784515 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%