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

• ChemBase ID: 136649
• Molecular Formular: C10H10BFN2O4
• Molecular Mass: 252.0068032
• Monoisotopic Mass: 252.07176543
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccnc1F
• Canonical SMILES: CN1CC(=O)OB(OC(=O)C1)c1cccnc1F
• InChI: InChI=1S/C10H10BFN2O4/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: OEMHZMHLRNTIMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162230919
• PubChem CID: 71309962

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4567448
• LogD (pH = 7.4): 1.4598601
• Log P: 1.4599
• Molar Refractivity: 54.8506 cm^3
• Polarizability: 22.753042 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-229 °C

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10BFN2O4

DETAILS

Sigma Aldrich - 748692

包装
1, 5 g in glass bottle