{5-[butyl(methyl)carbamoyl]-2-chlorophenyl}boronic acid

• ChemBase ID: 298867
• Molecular Formular: C12H17BClNO3
• Molecular Mass: 269.53228
• Monoisotopic Mass: 269.09900149
• SMILES: C(CCC)N(C(=O)c1ccc(c(c1)B(O)O)Cl)C
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)B(O)O)Cl)C
• InChI: InChI=1S/C12H17BClNO3/c1-3-4-7-15(2)12(16)9-5-6-11(14)10(8-9)13(17)18/h5-6,8,17-18H,3-4,7H2,1-2H3
• InChIKey: VBQFOMFABXRFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[butyl(methyl)carbamoyl]-2-chlorophenyl}boronic acid
• IUPAC Traditional name: 5-[butyl(methyl)carbamoyl]-2-chlorophenylboronic acid
• Synonyms: 5-[n-Butyl(methyl)carbamoyl]-2-chlorophenylboronic acid; 5-[n-Butyl(methyl)carbamoyl]-2-chlorobenzeneboronic acid; 5-[正丁基(甲基)甲酰胺基]-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125087
• PubChem SID: 180684398
• PubChem CID: 73995948

CALCULATED PROPERTIES

• Acid pKa: 8.270073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.508567
• LogD (pH = 7.4): 2.4546232
• Log P: 2.5093
• Molar Refractivity: 68.1537 cm^3
• Polarizability: 27.478413 Å^3
• Polar Surface Area: 60.77 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%