[3-(cyclopropylcarbamoyl)-2-fluorophenyl]boronic acid

• ChemBase ID: 299228
• Molecular Formular: C10H11BFNO3
• Molecular Mass: 223.0086432
• Monoisotopic Mass: 223.08160184
• SMILES: B(c1cccc(c1F)C(=O)NC1CC1)(O)O
• Canonical SMILES: OB(c1cccc(c1F)C(=O)NC1CC1)O
• InChI: InChI=1S/C10H11BFNO3/c12-9-7(10(14)13-6-4-5-6)2-1-3-8(9)11(15)16/h1-3,6,15-16H,4-5H2,(H,13,14)
• InChIKey: RPJJVCOYLPAZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylcarbamoyl)-2-fluorophenyl]boronic acid
• IUPAC Traditional name: 3-(cyclopropylcarbamoyl)-2-fluorophenylboronic acid
• Synonyms: 3-(Cyclopropylcarbamoyl)-2-fluorobenenzeboronic acid

Database IDs

• MDL Number: MFCD22682843
• PubChem SID: 180684759
• PubChem CID: 73996212

CALCULATED PROPERTIES

• Acid pKa: 8.077976
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0719601
• LogD (pH = 7.4): 0.9907245
• Log P: 1.0731
• Molar Refractivity: 52.0062 cm^3
• Polarizability: 20.915218 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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%