{2-chloro-5-[(3,4-dimethoxyphenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298614
• Molecular Formular: C15H15BClNO5
• Molecular Mass: 335.5473
• Monoisotopic Mass: 335.07318067
• SMILES: Clc1c(cc(cc1)C(=O)Nc1cc(c(cc1)OC)OC)B(O)O
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C15H15BClNO5/c1-22-13-6-4-10(8-14(13)23-2)18-15(19)9-3-5-12(17)11(7-9)16(20)21/h3-8,20-21H,1-2H3,(H,18,19)
• InChIKey: FHTFOXHTBKWTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(3,4-dimethoxyphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(3,4-dimethoxyphenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(3,4-dimethoxyphenylcarbamoyl)phenylboronic acid; 2-Chloro-5-(3,4-dimethoxyphenylcarbamoyl)benzeneboronic acid; 2-氯-5-(3,4-二甲氧基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125058
• PubChem SID: 180684145
• PubChem CID: 73995736

CALCULATED PROPERTIES

• Acid pKa: 8.262655
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7075546
• LogD (pH = 7.4): 2.6527388
• Log P: 2.7083
• Molar Refractivity: 83.8682 cm^3
• Polarizability: 33.112186 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-P501A

Product Information

• Purity: 97%