[3-(butylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88092
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1cc(ccc1)C(=O)NCCCC)(O)O
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C11H16BNO3/c1-2-3-7-13-11(14)9-5-4-6-10(8-9)12(15)16/h4-6,8,15-16H,2-3,7H2,1H3,(H,13,14)
• InChIKey: UMTGJEHDHSYNMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(butylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(butylcarbamoyl)phenylboronic acid
• Synonyms: 3-(Butylaminocarbonyl)benzeneboronic acid 97%; 3-(BUTYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 397843-70-8
• MDL Number: MFCD04115691
• PubChem SID: 162075132
• PubChem CID: 3693263

CALCULATED PROPERTIES

• Acid pKa: 8.609139
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7444639
• LogD (pH = 7.4): 1.7189023
• Log P: 1.7448
• Molar Refractivity: 58.4522 cm^3
• Polarizability: 23.732567 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-224°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%