2-(5-fluoro-1H-indazol-3-yl)ethan-1-amine

• ChemBase ID: 806690
• Molecular Formular: C9H10FN3
• Molecular Mass: 179.1942032
• Monoisotopic Mass: 179.08587556
• SMILES: C(Cc1n[nH]c2ccc(cc12)F)N
• Canonical SMILES: NCCc1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C9H10FN3/c10-6-1-2-8-7(5-6)9(3-4-11)13-12-8/h1-2,5H,3-4,11H2,(H,12,13)
• InChIKey: YVWOZHPIRITIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-1H-indazol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-fluoro-1H-indazol-3-yl)ethanamine
• Synonyms: 2-(5-FLUORO-1H-INDAZOL-3-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 14.197043
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1089165
• LogD (pH = 7.4): -1.2051396
• Log P: 0.8832627
• Molar Refractivity: 48.9401 cm^3
• Polarizability: 19.413986 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%