lithium(1+) ion pyrrolidin-1-ylboranuide

• ChemBase ID: 142613
• Molecular Formular: C4H10BLiN
• Molecular Mass: 89.8809
• Monoisotopic Mass: 90.10663428
• SMILES: [Li+].[BH2-]N1CCCC1
• Canonical SMILES: [BH2-]N1CCCC1.[Li+]
• InChI: InChI=1S/C4H11BN.Li/c5-6-3-1-2-4-6;/h1-4H2,5H3;/q-1;+1
• InChIKey: CUBZYJJJUFGOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: lithium(1+) ion pyrrolidin-1-ylboranuide
• IUPAC Traditional name: lithium(1+) ion pyrrolidin-1-ylboranuide
• Synonyms: Lithium trihydro-1-pyrrolidinylborate; Lithium pyrrolidinoborohydride solution; 三氢-1-吡咯烷基硼酸锂; 吡咯烷并硼氢化锂 溶液

Database IDs

• CAS Number: 144188-76-1
• MDL Number: MFCD07784405
• PubChem SID: 24884339; 162236839
• PubChem CID: 23692626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3991299
• LogD (pH = 7.4): -1.3646576
• Log P: -1.3642
• Molar Refractivity: 23.8344 cm^3
• Polarizability: 11.303328 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C
• Density: 0.890 g/mL at 25 °C
• Refractive Index: n20/D 1.425

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3399
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 1
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 3399 4.3/PG 1
• Supplemental Hazard Statements: May form explosive peroxides.
• Storage Temperature: 2-8°C

Product Information

• Concentration: 1 M in THF
• Empirical Formula (Hill Notation): C4H11BLiN

DETAILS

Sigma Aldrich - 658243

Application
Capable of reducing a variety of fuctional groups.3,4,5,4
LABs can transfer the amine moiety, as in the case of the reaction with halopyridines and primary alkyl methanesulfonates.
Lithium Aminoborohydride (LAB) Reagents
• Reducing agent for reduction of carbonic and carboxylic acid derivatives1
• Reagent for reduction-amination reactions2
Packaging
25, 100 mL in Sure/Seal™