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

• ChemBase ID: 32655
• 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-/m0/s1
• InChIKey: AFQWQRBBIZKYTE-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• IUPAC Traditional name: (4S,5S)-2-butyl-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• Synonyms: Butylboronic acid N,N,N',N'-tetramethyl-L-tartaric acid diamide ester; (4R,5R)-2-Butyl-N,N,N',N'-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide; 2-Butyl-1,3,2-dioxaborolane-4S,5S-dicarboxylic acid bis-dimethylamide; (4S,5S)-2-Butyl-N,N,N′N′-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide; Butylboronic acid N,N,N′,N′-tetramethyl-D-tartaric acid diamide ester; 2-丁基-N,N,N′N′-四甲基-二杂戊硼烷-(4S,5S)-二甲酰胺; 2-丁基-1,3,2-二氧硼戊环-4S,5S-二羧酸双(二甲氨基化合物)

Database IDs

• CAS Number: 161344-84-9; 161344-85-0
• MDL Number: MFCD04113606; MFCD05663838
• PubChem SID: 24881537; 160995962
• PubChem CID: 10978509

CALCULATED PROPERTIES

• Polarizability: 27.931314 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Physical Property

• Boiling Point: 178-179°C; 305-306 °C(lit.)
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.072; 1.096 g/mL at 25 °C(lit.)
• Refractive Index: 1.478; n20/D 1.4780(lit.)
• Optical Rotation: [α]20/D +106°, c = 1% in chloroform

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H23BN2O4

DETAILS

Sigma Aldrich - 594806

Packaging
1, 5 g in glass bottle