[3-(butylcarbamoyl)-4-chlorophenyl]boronic acid

• ChemBase ID: 291418
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: Clc1ccc(B(O)O)cc1C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C11H15BClNO3/c1-2-3-6-14-11(15)9-7-8(12(16)17)4-5-10(9)13/h4-5,7,16-17H,2-3,6H2,1H3,(H,14,15)
• InChIKey: PAXNXDXMDDBNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(butylcarbamoyl)-4-chlorophenyl]boronic acid
• IUPAC Traditional name: 3-(butylcarbamoyl)-4-chlorophenylboronic acid
• Synonyms: (3-(Butylcarbamoyl)-4-chlorophenyl)boronic acid

Database IDs

• CAS Number: 871332-94-4
• MDL Number: MFCD07783886
• PubChem SID: 180676949
• PubChem CID: 44886947

CALCULATED PROPERTIES

• Acid pKa: 8.610112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.2624648
• LogD (pH = 7.4): 2.2369585
• Log P: 2.2628
• Molar Refractivity: 63.257 cm^3
• Polarizability: 25.654581 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%