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

• ChemBase ID: 74791
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: O=C(c1ccc(cc1)B(O)O)NC(C)C
• Canonical SMILES: OB(c1ccc(cc1)C(=O)NC(C)C)O
• InChI: InChI=1S/C10H14BNO3/c1-7(2)12-10(13)8-3-5-9(6-4-8)11(14)15/h3-7,14-15H,1-2H3,(H,12,13)
• InChIKey: GBCSEYKTZAKRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(isopropylcarbamoyl)phenylboronic acid
• Synonyms: 4-(Isopropylcarbamoyl)benzeneboronic acid; 4-(N-ISOPROPYLAMINOCARBONYL)PHENYLBORONIC ACID

Database IDs

• CAS Number: 397843-67-3
• MDL Number: MFCD04039353
• PubChem SID: 162039709
• PubChem CID: 2773475

CALCULATED PROPERTIES

• Acid pKa: 8.597824
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2926552
• LogD (pH = 7.4): 1.2664386
• Log P: 1.293
• Molar Refractivity: 53.746 cm^3
• Polarizability: 21.895105 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-167°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%