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

• ChemBase ID: 32470
• Molecular Formular: C17H27BN2O5
• Molecular Mass: 350.21768
• Monoisotopic Mass: 350.20130237
• SMILES: c1(cncc(c1B1OC(C(O1)(C)C)(C)C)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1cncc(c1B1OC(C(O1)(C)C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27BN2O5/c1-15(2,3)23-14(21)20-11-9-19-10-12(22-8)13(11)18-24-16(4,5)17(6,7)25-18/h9-10H,1-8H3,(H,20,21)
• InChIKey: SMZCWXDCKVKEMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1105675-61-3
• MDL Number: MFCD11857618
• PubChem SID: 160995777
• PubChem CID: 46736740

CALCULATED PROPERTIES

• Acid pKa: 11.885743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1203327
• LogD (pH = 7.4): 3.1203854
• Log P: 3.1204
• Molar Refractivity: 90.3116 cm^3
• Polarizability: 36.74986 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H27BN2O5

DETAILS

Sigma Aldrich - ADE000473

Other Notes
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