2-cyclopentyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

• ChemBase ID: 141365
• Molecular Formular: C10H16BNO4
• Molecular Mass: 225.04934
• Monoisotopic Mass: 225.1172384
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)C1CCCC1
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)C1CCCC1
• InChI: InChI=1S/C10H16BNO4/c1-12-6-9(13)15-11(16-10(14)7-12)8-4-2-3-5-8/h8H,2-7H2,1H3
• InChIKey: OMMULMFHZKIOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• IUPAC Traditional name: 2-cyclopentyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
• Synonyms: Cyclopentylboronic acid MIDA ester; 环戊基硼酸甲基亚氨基二乙酸酯

Database IDs

• CAS Number: 117311-84-9
• MDL Number: MFCD11215246
• PubChem SID: 162235599
• PubChem CID: 14019626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.890576
• LogD (pH = 7.4): 1.8967211
• Log P: 1.8968
• Molar Refractivity: 52.187 cm^3
• Polarizability: 22.77404 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-144 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H16BNO4

DETAILS

Sigma Aldrich - 699144

Packaging
1, 5 g in glass bottle
Application
Representative Applications of MIDA boronates