2-(5-fluoro-1H-indazol-3-yl)acetic acid

• ChemBase ID: 811224
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: C(C(=O)O)c1n[nH]c2ccc(cc12)F
• Canonical SMILES: OC(=O)Cc1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C9H7FN2O2/c10-5-1-2-7-6(3-5)8(12-11-7)4-9(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
• InChIKey: MILWWVRZISGHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indazol-3-yl)acetic acid
• IUPAC Traditional name: (5-fluoro-1H-indazol-3-yl)acetic acid
• Synonyms: (5-FLUORO-1H-INDAZOL-3-YL)-ACETIC ACID

Database IDs

• CAS Number: 885271-22-7

CALCULATED PROPERTIES

• Acid pKa: 3.6997635
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33757487
• LogD (pH = 7.4): -1.8434424
• Log P: 1.4626082
• Molar Refractivity: 47.2251 cm^3
• Polarizability: 18.534502 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%