[3-(dipropylcarbamoyl)-5-fluorophenyl]boronic acid

• ChemBase ID: 298499
• Molecular Formular: C13H19BFNO3
• Molecular Mass: 267.1042632
• Monoisotopic Mass: 267.14420209
• SMILES: B(c1cc(cc(c1)F)C(=O)N(CCC)CCC)(O)O
• Canonical SMILES: CCCN(C(=O)c1cc(F)cc(c1)B(O)O)CCC
• InChI: InChI=1S/C13H19BFNO3/c1-3-5-16(6-4-2)13(17)10-7-11(14(18)19)9-12(15)8-10/h7-9,18-19H,3-6H2,1-2H3
• InChIKey: ADUMGFJCAVYOSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(dipropylcarbamoyl)-5-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(dipropylcarbamoyl)-5-fluorophenylboronic acid
• Synonyms: 3-(Di-n-propylcarbamoyl)-5-fluorophenylboronic acid; 3-Di-n-propylcarbamoyl-5-fluorobenzeneboronic acid; 3-(二-正丙基甲酰胺基)-5-氟苯硼酸

Database IDs

• MDL Number: MFCD20134173
• PubChem SID: 180684030
• PubChem CID: 73995635

CALCULATED PROPERTIES

• Acid pKa: 8.4436035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5451083
• LogD (pH = 7.4): 2.50819
• Log P: 2.5456
• Molar Refractivity: 68.2369 cm^3
• Polarizability: 27.105553 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: 98%