{4-[2-(hydrazinecarbonyl)ethyl]phenyl}boronic acid

• ChemBase ID: 75445
• Molecular Formular: C9H13BN2O3
• Molecular Mass: 208.02212
• Monoisotopic Mass: 208.10192269
• SMILES: B(c1ccc(cc1)CCC(=O)NN)(O)O
• Canonical SMILES: NNC(=O)CCc1ccc(cc1)B(O)O
• InChI: InChI=1S/C9H13BN2O3/c11-12-9(13)6-3-7-1-4-8(5-2-7)10(14)15/h1-2,4-5,14-15H,3,6,11H2,(H,12,13)
• InChIKey: CHMVRIUROYAQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(hydrazinecarbonyl)ethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-(hydrazinecarbonyl)ethyl]phenylboronic acid
• Synonyms: 3-(4-Boronophenyl)propanehydrazide; 4-(3-Hydrazino-3-oxopropyl)benzeneboronic acid 95%

Database IDs

• MDL Number: MFCD09475843
• PubChem SID: 162040363
• PubChem CID: 44118554

CALCULATED PROPERTIES

• Acid pKa: 8.752379
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.78660685
• LogD (pH = 7.4): 0.77059174
• Log P: 0.7894
• Molar Refractivity: 52.8184 cm^3
• Polarizability: 21.70116 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant