[4-(dipropylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 299105
• Molecular Formular: C13H19BFNO3
• Molecular Mass: 267.1042632
• Monoisotopic Mass: 267.14420209
• SMILES: C(CC)N(C(=O)c1cc(c(cc1)B(O)O)F)CCC
• Canonical SMILES: CCCN(C(=O)c1ccc(c(c1)F)B(O)O)CCC
• InChI: InChI=1S/C13H19BFNO3/c1-3-7-16(8-4-2)13(17)10-5-6-11(14(18)19)12(15)9-10/h5-6,9,18-19H,3-4,7-8H2,1-2H3
• InChIKey: PEBZDOZAWWKNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(dipropylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 4-(dipropylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 4-Di-n-propylcarbamoyl-2-fluorobenzeneboronic acid

Database IDs

• MDL Number: MFCD16036547
• PubChem SID: 180684636
• PubChem CID: 53417930

CALCULATED PROPERTIES

• Acid pKa: 8.05271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5443919
• LogD (pH = 7.4): 2.4587417
• Log P: 2.5456
• Molar Refractivity: 68.2369 cm^3
• Polarizability: 27.10812 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%