2-(4-methylpyridin-2-yl)-6-phenyl-1,3,6,2-dioxazaborocane

• ChemBase ID: 142205
• Molecular Formular: C16H19BN2O2
• Molecular Mass: 282.14526
• Monoisotopic Mass: 282.15395826
• SMILES: B1(OCCN(CCO1)c1ccccc1)c1cc(ccn1)C
• Canonical SMILES: Cc1ccnc(c1)B1OCCN(CCO1)c1ccccc1
• InChI: InChI=1S/C16H19BN2O2/c1-14-7-8-18-16(13-14)17-20-11-9-19(10-12-21-17)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
• InChIKey: AJDLFXRVLIIZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpyridin-2-yl)-6-phenyl-1,3,6,2-dioxazaborocane
• IUPAC Traditional name: 2-(4-methylpyridin-2-yl)-6-phenyl-1,3,6,2-dioxazaborocane
• Synonyms: 4-Methyl-2-pyridineboronic acid N-phenyldiethanolamine ester; 4-Methyl-2-pyridineboronic acid[2,2′-(phenylimino)diethanol]ester; 4-Methylpyridine-2-boronic acid N-phenyldiethanolamine ester; 4-甲基-2-吡啶硼酸[2,2￠-(苯基亚氨基)二乙醇]酯; 4-甲基-2-吡啶硼酸 N-苯基二乙醇胺酯; 4-甲基吡啶-2-硼酸 N-苯基二乙醇胺酯

Database IDs

• CAS Number: 849100-03-4
• MDL Number: MFCD06798126
• PubChem SID: 162236435; 24883614
• PubChem CID: 16217860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.904082
• LogD (pH = 7.4): 4.9048896
• Log P: 4.9049
• Molar Refractivity: 79.3145 cm^3
• Polarizability: 31.9278 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267-271 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3175
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 41-67
• Safety Statements: 26-39
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H315-H318
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3175 4.1/PG 2

Product Information

• Empirical Formula (Hill Notation): C16H19BN2O2

DETAILS

Sigma Aldrich - 648841

General description
May contain varying amounts of Isopropanol and N-phenyldiethanolamine as stabilizers
Packaging
5 g in glass bottle