tert-butyl 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-1H-pyrrole-1-carboxylate

• ChemBase ID: 143501
• Molecular Formular: C14H19BN2O6
• Molecular Mass: 322.12146
• Monoisotopic Mass: 322.13361674
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccn1C(=O)OC(C)(C)C
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccn1C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19BN2O6/c1-14(2,3)21-13(20)17-7-5-6-10(17)15-22-11(18)8-16(4)9-12(19)23-15/h5-7H,8-9H2,1-4H3
• InChIKey: HASMDYSWFBSATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-1H-pyrrole-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)pyrrole-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)pyrrole-2-boronic acid MIDA ester; N-Boc-pyrrole-2-boronic acid MIDA ester

Database IDs

• CAS Number: 1158984-94-1
• MDL Number: MFCD18252677
• PubChem SID: 162237720
• PubChem CID: 46854042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1049557
• LogD (pH = 7.4): 2.1091464
• Log P: 2.1092
• Molar Refractivity: 74.488 cm^3
• Polarizability: 31.580803 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-171 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H19BN2O6

DETAILS

Sigma Aldrich - 733539

Packaging
1, 5, 25, 100 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates