[4-chloro-3-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 291501
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: O=C(c1cc(B(O)O)ccc1Cl)NCCC
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C10H13BClNO3/c1-2-5-13-10(14)8-6-7(11(15)16)3-4-9(8)12/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
• InChIKey: XLTPPRMTVOUDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-chloro-3-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-chloro-3-(propylcarbamoyl)phenylboronic acid
• Synonyms: (4-Chloro-3-(propylcarbamoyl)phenyl)boronic acid

Database IDs

• CAS Number: 871332-93-3
• MDL Number: MFCD07783885
• PubChem SID: 180677032
• PubChem CID: 44886946

CALCULATED PROPERTIES

• Acid pKa: 8.610112
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8661648
• LogD (pH = 7.4): 1.8406585
• Log P: 1.8665
• Molar Refractivity: 58.656 cm^3
• Polarizability: 23.823233 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%