2-(5,7-difluoro-1H-indazol-3-yl)acetic acid

• ChemBase ID: 803540
• Molecular Formular: C9H6F2N2O2
• Molecular Mass: 212.1529464
• Monoisotopic Mass: 212.03973388
• SMILES: C(C(=O)O)c1n[nH]c2c(cc(cc12)F)F
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C9H6F2N2O2/c10-4-1-5-7(3-8(14)15)12-13-9(5)6(11)2-4/h1-2H,3H2,(H,12,13)(H,14,15)
• InChIKey: UYIIFLNEYYDCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-difluoro-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5,7-difluoro-1H-indazol-3-yl)acetic acid
• Synonyms: (5,7-DIFLUORO-1H-INDAZOL-3-YL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4211895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4662068
• LogD (pH = 7.4): -1.8212315
• Log P: 1.6053102
• Molar Refractivity: 47.4415 cm^3
• Polarizability: 18.328547 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%