[4-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 74817
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1ccc(cc1)C(=O)NCCC)(O)O
• Canonical SMILES: CCCNC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H14BNO3/c1-2-7-12-10(13)8-3-5-9(6-4-8)11(14)15/h3-6,14-15H,2,7H2,1H3,(H,12,13)
• InChIKey: KWJCBWYHJKWCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(propylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Propylaminocarbonyl)benzeneboronic acid; 4-(N-PROPYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 171922-46-6
• MDL Number: MFCD06656015
• PubChem SID: 162039735
• PubChem CID: 2773569

CALCULATED PROPERTIES

• Acid pKa: 8.598338
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3481556
• LogD (pH = 7.4): 1.3219692
• Log P: 1.3485
• Molar Refractivity: 53.8512 cm^3
• Polarizability: 21.895132 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%