tert-butyl N-[5-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate

• ChemBase ID: 801289
• Molecular Formular: C16H24BClN2O4
• Molecular Mass: 354.63676
• Monoisotopic Mass: 354.15176534
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ncc1Cl)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ncc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C16H24BClN2O4/c1-14(2,3)22-13(21)20-12-8-10(11(18)9-19-12)17-23-15(4,5)16(6,7)24-17/h8-9H,1-7H3,(H,19,20,21)
• InChIKey: INIAYBYKSNDUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]carbamate
• Synonyms: 2-(TERTBUTYLOXYCARBONYLAMINO)-5-CHLOROPYRIDINE-4-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 1222522-39-5

CALCULATED PROPERTIES

• Acid pKa: 12.872861
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5896997
• LogD (pH = 7.4): 4.589699
• Log P: 4.5897
• Molar Refractivity: 88.9667 cm^3
• Polarizability: 36.138786 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%