(2-chloro-5-{[4-(propan-2-yl)phenyl]carbamoyl}phenyl)boronic acid

• ChemBase ID: 299037
• Molecular Formular: C16H17BClNO3
• Molecular Mass: 317.57508
• Monoisotopic Mass: 317.09900149
• SMILES: Clc1c(cc(cc1)C(=O)Nc1ccc(cc1)C(C)C)B(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C16H17BClNO3/c1-10(2)11-3-6-13(7-4-11)19-16(20)12-5-8-15(18)14(9-12)17(21)22/h3-10,21-22H,1-2H3,(H,19,20)
• InChIKey: WBRIHLSSCPZOJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-{[4-(propan-2-yl)phenyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 2-chloro-5-[(4-isopropylphenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(4-isopropylphenylcarbamoyl)phenylboronic acid; 2-Chloro-5-(4-isopropylphenylcarbamoyl)benzeneboronic acid; 2-氯-5-(4-异丙基苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125115
• PubChem SID: 180684568
• PubChem CID: 73996084

CALCULATED PROPERTIES

• Acid pKa: 8.2626705
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.406955
• LogD (pH = 7.4): 4.3521404
• Log P: 4.4077
• Molar Refractivity: 85.1326 cm^3
• Polarizability: 33.468243 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• 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%