5-fluoro-1H-indazol-3-amine

• ChemBase ID: 42909
• Molecular Formular: C7H6FN3
• Molecular Mass: 151.1410432
• Monoisotopic Mass: 151.05457543
• SMILES: c12c(n[nH]c1ccc(c2)F)N
• Canonical SMILES: Fc1ccc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C7H6FN3/c8-4-1-2-6-5(3-4)7(9)11-10-6/h1-3H,(H3,9,10,11)
• InChIKey: UWLBVJRYQQUECL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indazol-3-amine
• IUPAC Traditional name: 5-fluoro-1H-indazol-3-amine
• Synonyms: 5-Fluoro-1H-indazol-3-amine; 5-Fluoro-1H-indazol-3-amine; 3-Amino-5-fluoro-1H-indazole

Database IDs

• CAS Number: 61272-72-8
• MDL Number: MFCD03426699
• PubChem SID: 162047672
• PubChem CID: 4327896

CALCULATED PROPERTIES

• Acid pKa: 15.325947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.202979
• LogD (pH = 7.4): 1.2045215
• Log P: 1.2045412
• Molar Refractivity: 41.3034 cm^3
• Polarizability: 15.423425 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167 °C; 165-167°C
• Hydrophobicity(logP): 1.515

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%