[4-(3-acetohydrazido-3-oxopropyl)phenyl]boronic acid

• ChemBase ID: 90176
• Molecular Formular: C11H15BN2O4
• Molecular Mass: 250.0588
• Monoisotopic Mass: 250.11248737
• SMILES: B(c1ccc(cc1)CCC(=O)NNC(=O)C)(O)O
• Canonical SMILES: OB(c1ccc(cc1)CCC(=O)NNC(=O)C)O
• InChI: InChI=1S/C11H15BN2O4/c1-8(15)13-14-11(16)7-4-9-2-5-10(6-3-9)12(17)18/h2-3,5-6,17-18H,4,7H2,1H3,(H,13,15)(H,14,16)
• InChIKey: CCLRZQKQISTSPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3-acetohydrazido-3-oxopropyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(3-acetohydrazido-3-oxopropyl)phenylboronic acid
• Synonyms: (4-(3-(2-Acetylhydrazinyl)-3-oxopropyl)phenyl)boronic acid; 4-[3-(2-Acetylhydrazino)-3-oxopropyl]benzeneboronic acid

Database IDs

• CAS Number: 957066-08-9
• PubChem SID: 162077016
• PubChem CID: 44119597

CALCULATED PROPERTIES

• Acid pKa: 8.728653
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.42124584
• LogD (pH = 7.4): 0.4017449
• Log P: 0.4215
• Molar Refractivity: 61.2002 cm^3
• Polarizability: 25.195883 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221°C°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%