[3-(hydrazinecarbonyl)phenyl]boronic acid

• ChemBase ID: 87731
• Molecular Formular: C7H9BN2O3
• Molecular Mass: 179.96896
• Monoisotopic Mass: 180.07062256
• SMILES: B(c1cc(ccc1)C(=O)NN)(O)O
• Canonical SMILES: NNC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C7H9BN2O3/c9-10-7(11)5-2-1-3-6(4-5)8(12)13/h1-4,12-13H,9H2,(H,10,11)
• InChIKey: NKQNSAXAGLKZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(hydrazinecarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(hydrazinecarbonyl)phenylboronic acid
• Synonyms: 3-(Hydrazinecarbonyl)benzeneboronic acid 97%

Database IDs

• CAS Number: 913835-79-7
• MDL Number: MFCD08689505
• PubChem SID: 162074771
• PubChem CID: 44119369

CALCULATED PROPERTIES

• Acid pKa: 8.602766
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.2769244
• LogD (pH = 7.4): 0.25182024
• Log P: 0.2781
• Molar Refractivity: 44.166 cm^3
• Polarizability: 17.821966 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151°C

Safety Information

• Storage Warning: Irritant/Keep Cold