{2-chloro-4-[(2,4-dimethoxyphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298493
• Molecular Formular: C15H15BClNO5
• Molecular Mass: 335.5473
• Monoisotopic Mass: 335.07318067
• SMILES: Clc1c(ccc(c1)C(=O)Nc1c(cc(cc1)OC)OC)B(O)O
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C15H15BClNO5/c1-22-10-4-6-13(14(8-10)23-2)18-15(19)9-3-5-11(16(20)21)12(17)7-9/h3-8,20-21H,1-2H3,(H,18,19)
• InChIKey: OQVUGMGWJFGUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-4-[(2,4-dimethoxyphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-4-[(2,4-dimethoxyphenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-4-(2,4-dimethoxyphenylcarbamoyl)phenylboronic acid; 2-Chloro-4-(2,4-dimethoxyphenylcarbamoyl)benzeneboronic acid; 2-氯-4-(2,4-二甲氧基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125045
• PubChem SID: 180684024
• PubChem CID: 73995630

CALCULATED PROPERTIES

• Acid pKa: 8.211355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7074614
• LogD (pH = 7.4): 2.6462412
• Log P: 2.7083
• Molar Refractivity: 83.8682 cm^3
• Polarizability: 33.110416 Å^3
• Polar Surface Area: 88.02 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%