[2-(morpholin-4-yl)pyridin-3-yl]boronic acid

• ChemBase ID: 142750
• Molecular Formular: C9H13BN2O3
• Molecular Mass: 208.02212
• Monoisotopic Mass: 208.10192269
• SMILES: B(c1cccnc1N1CCOCC1)(O)O
• Canonical SMILES: OB(c1cccnc1N1CCOCC1)O
• InChI: InChI=1S/C9H13BN2O3/c13-10(14)8-2-1-3-11-9(8)12-4-6-15-7-5-12/h1-3,13-14H,4-7H2
• InChIKey: SWDPLAALYQOCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(morpholin-4-yl)pyridin-3-yl]boronic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)pyridin-3-ylboronic acid
• Synonyms: 2-Morpholinopyridine-3-boronic acid; 2-吗啉基吡啶-3-硼酸

Database IDs

• CAS Number: 1218790-86-3
• MDL Number: MFCD11867876
• PubChem SID: 162236976
• PubChem CID: 46738017

CALCULATED PROPERTIES

• Acid pKa: 8.45561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7158452
• LogD (pH = 7.4): 0.90709573
• Log P: 0.9483
• Molar Refractivity: 52.2632 cm^3
• Polarizability: 21.133488 Å^3
• Polar Surface Area: 65.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-94 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C9H13BN2O3

DETAILS

Sigma Aldrich - 705039

General description
May contain varying amounts of anhydride
Packaging
1 g in glass bottle
250 mg in glass bottle