(5-fluoro-1H-indazol-3-yl)methanamine

• ChemBase ID: 803544
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: C(N)c1n[nH]c2ccc(cc12)F
• Canonical SMILES: NCc1n[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C8H8FN3/c9-5-1-2-7-6(3-5)8(4-10)12-11-7/h1-3H,4,10H2,(H,11,12)
• InChIKey: ULVMOHBSZPOXGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-1H-indazol-3-yl)methanamine
• IUPAC Traditional name: (5-fluoro-1H-indazol-3-yl)methanamine
• Synonyms: (5-FLUORO-1H-INDAZOL-3-YL)METHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 11.749718
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1529589
• LogD (pH = 7.4): -0.6474245
• Log P: 0.64624995
• Molar Refractivity: 44.2407 cm^3
• Polarizability: 17.651043 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%