2-(2-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 144529
• Molecular Formular: C10H10BClN2O4
• Molecular Mass: 268.4614
• Monoisotopic Mass: 268.04221489
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccnc1Cl
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccnc1Cl
• InChI: InChI=1S/C10H10BClN2O4/c1-14-5-8(15)17-11(18-9(16)6-14)7-3-2-4-13-10(7)12/h2-4H,5-6H2,1H3
• InChIKey: CSIWUWHLAAKYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-(2-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 2-Chloropyridine-3-boronic acid MIDA ester

Database IDs

• MDL Number: MFCD18262207
• PubChem SID: 162238741
• PubChem CID: 71311092

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7482333
• LogD (pH = 7.4): 1.7518537
• Log P: 1.7519
• Molar Refractivity: 59.4856 cm^3
• Polarizability: 24.985338 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-267 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10BClN2O4

DETAILS

Sigma Aldrich - 748676

Packaging
1, 5 g in glass bottle