2-cyclohexyl-1,3,6,2-dioxazaborocane

• ChemBase ID: 32910
• Molecular Formular: C10H20BNO2
• Molecular Mass: 197.0823
• Monoisotopic Mass: 197.15870929
• SMILES: C1(B2OCCNCCO2)CCCCC1
• Canonical SMILES: C1CCC(CC1)B1OCCNCCO1
• InChI: InChI=1S/C10H20BNO2/c1-2-4-10(5-3-1)11-13-8-6-12-7-9-14-11/h10,12H,1-9H2
• InChIKey: ZEWXJJCKWJZWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexyl-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-cyclohexyl-1,3,6,2-dioxazaborocane
• Synonyms: Cyclohexylboronic acid diethanolamine ester

Database IDs

• MDL Number: MFCD08274474
• PubChem SID: 160996217
• PubChem CID: 13926504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6036447
• LogD (pH = 7.4): 1.0334657
• Log P: 2.6535
• Molar Refractivity: 51.3351 cm^3
• Polarizability: 22.585865 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