(2-chloro-4-{[(4-methoxyphenyl)methyl]carbamoyl}phenyl)boronic acid

• ChemBase ID: 299055
• Molecular Formular: C15H15BClNO4
• Molecular Mass: 319.5479
• Monoisotopic Mass: 319.07826605
• SMILES: Clc1c(ccc(c1)C(=O)NCc1ccc(cc1)OC)B(O)O
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C15H15BClNO4/c1-22-12-5-2-10(3-6-12)9-18-15(19)11-4-7-13(16(20)21)14(17)8-11/h2-8,20-21H,9H2,1H3,(H,18,19)
• InChIKey: LRWSZGXQIRWXBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-{[(4-methoxyphenyl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-{[(4-methoxyphenyl)methyl]carbamoyl}phenylboronic acid
• Synonyms: 2-Chloro-4-(4-methoxybenzylcarbamoyl)phenylboronic acid; 2-Chloro-4-(4-methoxybenzylcarbamoyl)benzeneboronic acid; 2-氯-4-(4-甲氧基苄基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125123
• PubChem SID: 180684586
• PubChem CID: 73996099

CALCULATED PROPERTIES

• Acid pKa: 8.261921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5785532
• LogD (pH = 7.4): 2.5236473
• Log P: 2.5793
• Molar Refractivity: 80.4592 cm^3
• Polarizability: 32.222343 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%