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

• ChemBase ID: 298475
• Molecular Formular: C17H19BClNO5
• Molecular Mass: 363.60046
• Monoisotopic Mass: 363.10448079
• SMILES: Clc1c(cc(cc1)C(=O)NCCc1cc(c(cc1)OC)OC)B(O)O
• Canonical SMILES: COc1cc(CCNC(=O)c2ccc(c(c2)B(O)O)Cl)ccc1OC
• InChI: InChI=1S/C17H19BClNO5/c1-24-15-6-3-11(9-16(15)25-2)7-8-20-17(21)12-4-5-14(19)13(10-12)18(22)23/h3-6,9-10,22-23H,7-8H2,1-2H3,(H,20,21)
• InChIKey: LEMUNSHKMAUVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125040
• PubChem SID: 180684006
• PubChem CID: 73995616

CALCULATED PROPERTIES

• Acid pKa: 8.271046
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.5775688
• LogD (pH = 7.4): 2.5237381
• Log P: 2.5783
• Molar Refractivity: 91.6774 cm^3
• Polarizability: 36.60036 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 7
• 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%