tert-butyl N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate

• ChemBase ID: 63507
• Molecular Formular: C21H28BNO4
• Molecular Mass: 369.26232
• Monoisotopic Mass: 369.21113878
• SMILES: c1cc2c(ccc(c2)NC(=O)OC(C)(C)C)cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc2c(c1)ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C21H28BNO4/c1-19(2,3)25-18(24)23-17-11-9-14-12-16(10-8-15(14)13-17)22-26-20(4,5)21(6,7)27-22/h8-13H,1-7H3,(H,23,24)
• InChIKey: AGHCJCKEBFQSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]carbamate
• Synonyms: tert-Butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-naphthalen-2-ylcarbamate

Database IDs

• CAS Number: 1312611-41-8
• MDL Number: MFCD13191643
• PubChem SID: 162029246
• PubChem CID: 49758837

CALCULATED PROPERTIES

• Polarizability: 42.612278 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 12.955005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6872
• LogD (pH = 7.4): 5.6871986
• Log P: 5.6872
• Molar Refractivity: 102.4555 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%