(6-nitropyridin-3-yl)boronic acid

• ChemBase ID: 249255
• Molecular Formular: C5H5BN2O4
• Molecular Mass: 167.9152
• Monoisotopic Mass: 168.03423705
• SMILES: [N+](=O)(c1ncc(B(O)O)cc1)[O-]
• Canonical SMILES: OB(c1ccc(nc1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H5BN2O4/c9-6(10)4-1-2-5(7-3-4)8(11)12/h1-3,9-10H
• InChIKey: IPWHYFYZQVHGTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-nitropyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-nitropyridin-3-ylboronic acid
• Synonyms: (6-nitropyridin-3-yl)boronic acid

Database IDs

• MDL Number: MFCD18382843
• PubChem SID: 164305165
• PubChem CID: 71758699

CALCULATED PROPERTIES

• Acid pKa: 8.133761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.97909737
• LogD (pH = 7.4): 0.9068739
• Log P: 0.9801
• Molar Refractivity: 36.0848 cm^3
• Polarizability: 14.653684 Å^3
• Polar Surface Area: 99.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%