(4R,5R)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide

• ChemBase ID: 139541
• Molecular Formular: C12H23BN2O4
• Molecular Mass: 270.13302
• Monoisotopic Mass: 270.17508763
• SMILES: B1(O[C@H]([C@@H](O1)C(=O)N(C)C)C(=O)N(C)C)CCCC
• Canonical SMILES: CCCCB1O[C@H]([C@@H](O1)C(=O)N(C)C)C(=O)N(C)C
• InChI: InChI=1S/C12H23BN2O4/c1-6-7-8-13-18-9(11(16)14(2)3)10(19-13)12(17)15(4)5/h9-10H,6-8H2,1-5H3/t9-,10-/m1/s1
• InChIKey: AFQWQRBBIZKYTE-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• IUPAC Traditional name: (4R,5R)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• Synonyms: (4R,5R)-2-Butyl-N,N,N′,N′-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide; Butylboronic acid N,N,N′,N′-tetramethyl-L-tartaric acid diamide ester; (4R,5R)-2-丁基-N,N,N′,N′-四甲基-1,3,2-二氧杂硼烷-4,5-二甲酰胺; 2-丁基-N,N,N′,N′-四甲基-二杂戊硼烷-(4R,5R)-二甲酰胺

Database IDs

• CAS Number: 161344-85-0
• MDL Number: MFCD04113606
• PubChem SID: 24874017; 162233789
• PubChem CID: 2773610

CALCULATED PROPERTIES

• Acid pKa: 12.061124
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1788999
• LogD (pH = 7.4): 1.1788906
• Log P: 1.1789
• Molar Refractivity: 66.5981 cm^3
• Polarizability: 27.931314 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 178-179 °C(lit.)
• Density: 1.072 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.)
• Optical Rotation: [α]20/D -105°, c = 1.7% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Empirical Formula (Hill Notation): C12H23BN2O4

DETAILS

Sigma Aldrich - 518379

Packaging
5 g in glass bottle
Application
Reactant for:Preparation of biologically and pharmacologically active molecules1,2,3