(4-methylmorpholin-1-ium-1-yl)boranuide

• ChemBase ID: 147756
• Molecular Formular: C5H13BNO
• Molecular Mass: 113.97382
• Monoisotopic Mass: 114.10901944
• SMILES: [BH2-][O+]1CCN(CC1)C
• Canonical SMILES: [BH2-][O+]1CCN(CC1)C
• InChI: InChI=1S/C5H14BNO/c1-7-2-4-8(6)5-3-7/h2-5H2,1,6H3
• InChIKey: LCJPHDKSLJEBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylmorpholin-1-ium-1-yl)boranuide
• IUPAC Traditional name: (4-methylmorpholin-1-ium-1-yl)boranuide
• Synonyms: 4-Methylmorpholine-borane; Borane 4-methylmorpholine complex; 4-甲基吗啉-硼烷; 4-甲基吗啉硼烷络合物

Database IDs

• CAS Number: 15648-16-5
• MDL Number: MFCD00064537
• PubChem SID: 24855874; 162241939
• PubChem CID: 60145877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.4523563
• LogD (pH = 7.4): -2.0444171
• Log P: -2.0357
• Molar Refractivity: 42.9584 cm^3
• Polarizability: 15.342693 Å^3
• Polar Surface Area: 16.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42-45 °C(lit.)
• Flash Point: 150.8 °F; 66 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22-36/37/38
• Safety Statements: 16-23-26-33-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), 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 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H14BNO

DETAILS

Sigma Aldrich - 262323

Packaging
5 g in glass bottle
Application
Reagent for:
• Labeling oligosaccharides for quantitative mass spectrometry1
• Analysis of sugar markers associated with Bacillus anthracis spores after culture2
• Synthesis of sulfated red seaweed galactan derived disaccharide alditol3
• Analysis of sulfated galactans from red algae by reductive hydrolysis and mild methanolysis by HPLC4Reactant for methanolic cleavage5Used in reductive pyrolysis of carrageenan by high performance anion-exchange chromatography6