(5-fluoro-1H-indazol-6-yl)boronic acid

• ChemBase ID: 98102
• Molecular Formular: C7H6BFN2O2
• Molecular Mass: 179.9441432
• Monoisotopic Mass: 180.05063606
• SMILES: [nH]1c2cc(c(cc2cn1)F)B(O)O
• Canonical SMILES: OB(c1cc2[nH]ncc2cc1F)O
• InChI: InChI=1S/C7H6BFN2O2/c9-6-1-4-3-10-11-7(4)2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
• InChIKey: DLZXQAWSJNFDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1H-indazol-6-yl)boronic acid
• IUPAC Traditional name: 5-fluoro-1H-indazol-6-ylboronic acid
• Synonyms: 6-Borono-5-fluoro-1H-indazole; 5-Fluoro-1H-indazole-6-boronic acid

Database IDs

• MDL Number: MFCD18089821
• PubChem SID: 162084565
• PubChem CID: 53395669

CALCULATED PROPERTIES

• Acid pKa: 8.075133
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2001382
• LogD (pH = 7.4): 1.1184372
• Log P: 1.2013
• Molar Refractivity: 40.835 cm^3
• Polarizability: 17.528744 Å^3
• Polar Surface Area: 69.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon