(2-{[(tert-butoxy)carbonyl]amino}-5-chloropyridin-4-yl)boronic acid

• ChemBase ID: 801278
• Molecular Formular: C10H14BClN2O4
• Molecular Mass: 272.49316
• Monoisotopic Mass: 272.07351502
• SMILES: B(O)(O)c1cc(ncc1Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: OB(c1cc(ncc1Cl)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H14BClN2O4/c1-10(2,3)18-9(15)14-8-4-6(11(16)17)7(12)5-13-8/h4-5,16-17H,1-3H3,(H,13,14,15)
• InChIKey: UKNIRZYXINBDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[(tert-butoxy)carbonyl]amino}-5-chloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-chloropyridin-4-ylboronic acid
• Synonyms: 2-(TERT-BUTOXYCARBONYLAMINO)-5-CHLOROPYRIDIN-4-YLBORONIC ACID

Database IDs

• CAS Number: 1222522-36-2

CALCULATED PROPERTIES

• Acid pKa: 8.150339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3281343
• LogD (pH = 7.4): 2.258404
• Log P: 2.3291
• Molar Refractivity: 63.8571 cm^3
• Polarizability: 25.741043 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%