6-methyl-2-[1-(oxan-2-yl)-1H-pyrazol-3-yl]-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 144333
• Molecular Formular: C13H18BN3O5
• Molecular Mass: 307.11012
• Monoisotopic Mass: 307.13395109
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1ccn(n1)C1CCCCO1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1ccn(n1)C1CCCCO1
• InChI: InChI=1S/C13H18BN3O5/c1-16-8-12(18)21-14(22-13(19)9-16)10-5-6-17(15-10)11-4-2-3-7-20-11/h5-6,11H,2-4,7-9H2,1H3
• InChIKey: BOCWDKPADJRCGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[1-(oxan-2-yl)-1H-pyrazol-3-yl]-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 6-methyl-2-[1-(oxan-2-yl)pyrazol-3-yl]-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: 1-(Tetrahydro-2H-pyran-2-yl)-3-pyrazole boronic acid MIDA ester

Database IDs

• MDL Number: MFCD18910703
• PubChem SID: 162238548
• PubChem CID: 71311078

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8388474
• LogD (pH = 7.4): 1.8426512
• Log P: 1.8427
• Molar Refractivity: 83.0268 cm^3
• Polarizability: 29.919037 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H18BN3O5

DETAILS

Sigma Aldrich - 736600

Packaging
1, 5 g in glass bottle