{4-[(2-methylpropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 74788
• Molecular Formular: C11H16BNO3
• Molecular Mass: 221.06064
• Monoisotopic Mass: 221.12232378
• SMILES: N(CC(C)C)C(=O)c1ccc(cc1)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NCC(C)C)O
• InChI: InChI=1S/C11H16BNO3/c1-8(2)7-13-11(14)9-3-5-10(6-4-9)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14)
• InChIKey: DUBSEAOPNSRHHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-methylpropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(2-methylpropyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(Isobutylaminocarbonyl)benzeneboronic acid; 4-(Isobutylcarbamoyl)benzeneboronic acid 97%; 4-(ISOBUTYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 850568-13-7
• MDL Number: MFCD03411955
• PubChem SID: 162039706
• PubChem CID: 2773470

CALCULATED PROPERTIES

• Acid pKa: 8.598296
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7509555
• LogD (pH = 7.4): 1.7247666
• Log P: 1.7513
• Molar Refractivity: 58.3228 cm^3
• Polarizability: 23.733372 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-216°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%