2-(propan-2-yl)-1,3,6,2-dioxazaborocane

• ChemBase ID: 32912
• Molecular Formular: C7H16BNO2
• Molecular Mass: 157.01844
• Monoisotopic Mass: 157.12740916
• SMILES: C(B1OCCNCCO1)(C)C
• Canonical SMILES: CC(B1OCCNCCO1)C
• InChI: InChI=1S/C7H16BNO2/c1-7(2)8-10-5-3-9-4-6-11-8/h7,9H,3-6H2,1-2H3
• InChIKey: ZUDZAAOFXMKZHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-isopropyl-1,3,6,2-dioxazaborocane
• Synonyms: Isopropylboronic acid diethanolamine ester

Database IDs

• MDL Number: MFCD08274477
• PubChem SID: 160996219
• PubChem CID: 14399380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2885449
• LogD (pH = 7.4): 0.34856555
• Log P: 1.9686
• Molar Refractivity: 39.3343 cm^3
• Polarizability: 17.788683 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false