4,5-diethyl (4R,5R)-2-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate

• ChemBase ID: 145365
• Molecular Formular: C16H24B2O12
• Molecular Mass: 429.97656
• Monoisotopic Mass: 430.14538701
• SMILES: B1(O[C@H]([C@@H](O1)C(=O)OCC)C(=O)OCC)B1O[C@H]([C@@H](O1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1OB(O[C@H]1C(=O)OCC)B1O[C@H]([C@@H](O1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C16H24B2O12/c1-5-23-13(19)9-10(14(20)24-6-2)28-17(27-9)18-29-11(15(21)25-7-3)12(30-18)16(22)26-8-4/h9-12H,5-8H2,1-4H3/t9-,10-,11-,12-/m1/s1
• InChIKey: LJOXKUBPSYCAFX-DDHJBXDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diethyl (4R,5R)-2-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
• IUPAC Traditional name: 4,5-diethyl (4R,5R)-2-[(4R,5R)-4,5-bis(ethoxycarbonyl)-1,3,2-dioxaborolan-2-yl]-1,3,2-dioxaborolane-4,5-dicarboxylate
• Synonyms: Bis(diethyl-L-tartrate glycolato)diboron; 双联(L-酒石酸二乙酯)硼酸酯

Database IDs

• CAS Number: 480438-20-8
• MDL Number: MFCD02683493
• PubChem SID: 24874606; 162239571
• PubChem CID: 11774733

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.0552
• LogD (pH = 7.4): 3.0552
• Log P: 3.0552
• Molar Refractivity: 85.64 cm^3
• Polarizability: 38.896294 Å^3
• Polar Surface Area: 142.12 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 149 °F; 65 °C
• Density: 1.3 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)
• Optical Rotation: [α]20/D -20°, c = 1 in chloroform

Safety Information

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

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C16H24B2O12

DETAILS

Sigma Aldrich - 527165

Packaging
5 g in glass bottle