(2-methylpyridin-1-ium-1-yl)boranuide

• ChemBase ID: 142957
• Molecular Formular: C6H9BN
• Molecular Mass: 105.95336
• Monoisotopic Mass: 106.08280469
• SMILES: [BH2-][n+]1ccccc1C
• Canonical SMILES: Cc1cccc[n+]1[BH2-]
• InChI: InChI=1S/C6H10BN/c1-6-4-2-3-5-8(6)7/h2-5H,1,7H3
• InChIKey: JWXUMNOOAYRPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-1-ium-1-yl)boranuide
• IUPAC Traditional name: (2-methylpyridin-1-ium-1-yl)boranuide
• Synonyms: 2-Picoline borane complex; 2-甲基吡啶硼烷复合物

Database IDs

• CAS Number: 3999-38-0
• MDL Number: MFCD07784361
• PubChem SID: 162237183; 24884021
• PubChem CID: 71310833

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.7421741
• LogD (pH = 7.4): -3.7421741
• Log P: -3.7421741
• Molar Refractivity: 33.0115 cm^3
• Polarizability: 13.908086 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.)
• Flash Point: 100 °C; 212 °F

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2813
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 14/15-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H315-H319-H335
• GHS Precautionary statements: P231 + P232-P261-P305 + P351 + P338-P422
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2813 4.3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: C6H7N · BH3

DETAILS

Sigma Aldrich - 654213

Application
An alternative reagent for reductive aminations.5

• Environmentally benign reducing agent1Reactant for:
• Reductive amination2
• N-Benzyl-protection of amino acid derivatives by reductive alkylation3
• Reductive alkoxyamination4
Packaging
5 g in glass bottle