{5-[bis(propan-2-yl)carbamoyl]-2-chlorophenyl}boronic acid

• ChemBase ID: 298783
• Molecular Formular: C13H19BClNO3
• Molecular Mass: 283.55886
• Monoisotopic Mass: 283.11465155
• SMILES: Clc1c(cc(cc1)C(=O)N(C(C)C)C(C)C)B(O)O
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)B(O)O)Cl)C(C)C)C
• InChI: InChI=1S/C13H19BClNO3/c1-8(2)16(9(3)4)13(17)10-5-6-12(15)11(7-10)14(18)19/h5-9,18-19H,1-4H3
• InChIKey: JMOGMRRAYYBPAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[bis(propan-2-yl)carbamoyl]-2-chlorophenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-(diisopropylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-5-(diisopropylcarbamoyl)phenylboronic acid; 2-Chloro-5-(diisopropylcarbamoyl)benzeneboronic acid; 2-氯-5-(二异丙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125076
• PubChem SID: 180684314
• PubChem CID: 73995880

CALCULATED PROPERTIES

• Acid pKa: 8.269705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8123665
• LogD (pH = 7.4): 2.7583797
• Log P: 2.8131
• Molar Refractivity: 72.6149 cm^3
• Polarizability: 29.312914 Å^3
• Polar Surface Area: 60.77 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%