[3-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88082
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1cc(ccc1)C(=O)NCCC)(O)O
• Canonical SMILES: CCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C10H14BNO3/c1-2-6-12-10(13)8-4-3-5-9(7-8)11(14)15/h3-5,7,14-15H,2,6H2,1H3,(H,12,13)
• InChIKey: DZGOREURDIPFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(propylcarbamoyl)phenylboronic acid
• Synonyms: 3-(N-Propylaminocarbonyl)benzeneboronic acid 95%; 3-(N-PROPYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850567-22-5
• MDL Number: MFCD04038919
• PubChem SID: 162075122
• PubChem CID: 44119326

CALCULATED PROPERTIES

• Acid pKa: 8.609139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.348164
• LogD (pH = 7.4): 1.3226024
• Log P: 1.3485
• Molar Refractivity: 53.8512 cm^3
• Polarizability: 21.894331 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-96°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%