(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)boronic acid

• ChemBase ID: 87863
• Molecular Formular: C13H19BN2O4
• Molecular Mass: 278.11196
• Monoisotopic Mass: 278.1437875
• SMILES: B(c1ccc(cc1)C(=O)NCCN1CCOCC1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCCN1CCOCC1)O
• InChI: InChI=1S/C13H19BN2O4/c17-13(11-1-3-12(4-2-11)14(18)19)15-5-6-16-7-9-20-10-8-16/h1-4,18-19H,5-10H2,(H,15,17)
• InChIKey: SFJAUBYTKBOMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenylboronic acid
• Synonyms: 4-[(2-Morpholin-4-ylethyl)carbamoyl]benzeneboronic acid 98%; (4-((2-Morpholinoethyl)carbamoyl)phenyl)boronic acid; 4-[2-(4-Morpholinyl)ethylcarbamoyl]benzeneboronic acid; 4-[2-(吗啉基)乙基氨甲酰基]苯硼酸

Database IDs

• CAS Number: 913835-45-7
• MDL Number: MFCD09027219
• PubChem SID: 162074903
• PubChem CID: 44119153

CALCULATED PROPERTIES

• Acid pKa: 8.599204
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.43816942
• LogD (pH = 7.4): 0.13079485
• Log P: 0.1739
• Molar Refractivity: 71.6722 cm^3
• Polarizability: 28.926336 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C; 112-114°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%