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

• ChemBase ID: 298578
• Molecular Formular: C13H19BClNO3
• Molecular Mass: 283.55886
• Monoisotopic Mass: 283.11465155
• SMILES: C(CCC)N(C(=O)c1ccc(c(c1)B(O)O)Cl)CC
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)B(O)O)Cl)CC
• InChI: InChI=1S/C13H19BClNO3/c1-3-5-8-16(4-2)13(17)10-6-7-12(15)11(9-10)14(18)19/h6-7,9,18-19H,3-5,8H2,1-2H3
• InChIKey: ONVUDBNWTFJVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125051
• PubChem SID: 180684109
• PubChem CID: 73995705

CALCULATED PROPERTIES

• Acid pKa: 8.269948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8510668
• LogD (pH = 7.4): 2.7971084
• Log P: 2.8518
• Molar Refractivity: 72.9023 cm^3
• Polarizability: 29.31295 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6
• 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%