(4R,5R)-2-[(4R,5R)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide

• ChemBase ID: 145857
• Molecular Formular: C16H28B2N4O8
• Molecular Mass: 426.03752
• Monoisotopic Mass: 426.20932468
• SMILES: B1(O[C@H]([C@@H](O1)C(=O)N(C)C)C(=O)N(C)C)B1O[C@H]([C@@H](O1)C(=O)N(C)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)[C@@H]1OB(O[C@H]1C(=O)N(C)C)B1O[C@H]([C@@H](O1)C(=O)N(C)C)C(=O)N(C)C)C
• InChI: InChI=1S/C16H28B2N4O8/c1-19(2)13(23)9-10(14(24)20(3)4)28-17(27-9)18-29-11(15(25)21(5)6)12(30-18)16(26)22(7)8/h9-12H,1-8H3/t9-,10-,11-,12-/m1/s1
• InChIKey: LANVQSVBEALBNB-DDHJBXDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,5R)-2-[(4R,5R)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• IUPAC Traditional name: (4R,5R)-2-[(4R,5R)-4,5-bis(dimethylcarbamoyl)-1,3,2-dioxaborolan-2-yl]-4-N,4-N,5-N,5-N-tetramethyl-1,3,2-dioxaborolane-4,5-dicarboxamide
• Synonyms: Bis(N,N,N′,N′-tetramethyl-L-tartaramide glycolato)diboron; 双(N,N,N′,N′-四甲基-L-酒石酰胺二醇酸根)二硼

Database IDs

• CAS Number: 480438-22-0
• MDL Number: MFCD03453658
• PubChem SID: 162240058; 24874611
• PubChem CID: 16213844

CALCULATED PROPERTIES

• Acid pKa: 10.778085
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.07119771
• LogD (pH = 7.4): 0.07101832
• Log P: 0.0712
• Molar Refractivity: 94.0316 cm^3
• Polarizability: 40.53276 Å^3
• Polar Surface Area: 118.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148 °C(lit.)
• Optical Rotation: [α]20/D +144°, 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

• Empirical Formula (Hill Notation): C16H28B2N4O8

DETAILS

Sigma Aldrich - 527238

Packaging
1 g in glass bottle