{3-[(2-methylpropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88094
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: B(c1cc(ccc1)C(=O)NCC(C)C)(O)O
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C11H16BNO3/c1-8(2)7-13-11(14)9-4-3-5-10(6-9)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
• InChIKey: VRCFUCPIPJUGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-methylpropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(2-methylpropyl)carbamoyl]phenylboronic acid
• Synonyms: 3-(Isobutylcarbamoyl)benzeneboronic acid 97%; [3-(ISOBUTYLAMINOCARBONYL)PHENYL]BORONIC ACID

Database IDs

• CAS Number: 723282-09-5
• MDL Number: MFCD04115692
• PubChem SID: 162075134
• PubChem CID: 3864554

CALCULATED PROPERTIES

• Acid pKa: 8.609131
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7509639
• LogD (pH = 7.4): 1.7254019
• Log P: 1.7513
• Molar Refractivity: 58.3228 cm^3
• Polarizability: 23.732565 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224-230°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%