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

• ChemBase ID: 88083
• Molecular Formular: C10H14BNO3
• Molecular Mass: 207.03406
• Monoisotopic Mass: 207.10667371
• SMILES: B(c1cc(ccc1)C(=O)NC(C)C)(O)O
• Canonical SMILES: CC(NC(=O)c1cccc(c1)B(O)O)C
• InChI: InChI=1S/C10H14BNO3/c1-7(2)12-10(13)8-4-3-5-9(6-8)11(14)15/h3-7,14-15H,1-2H3,(H,12,13)
• InChIKey: QDCRYXCSQKAWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(propan-2-yl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(isopropylcarbamoyl)phenylboronic acid
• Synonyms: [3-(N-ISOPROPYLAMINOCARBONYL)PHENYL]BORONIC ACID; 3-(Isopropylcarbamoyl)benzeneboronic acid 95%

Database IDs

• CAS Number: 397843-69-5
• MDL Number: MFCD04115690
• PubChem SID: 162075123
• PubChem CID: 3854098

CALCULATED PROPERTIES

• Acid pKa: 8.609001
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2926639
• LogD (pH = 7.4): 1.2670943
• Log P: 1.293
• Molar Refractivity: 53.746 cm^3
• Polarizability: 21.894304 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-260°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%