4-fluoro-1H-indazol-3-amine

• ChemBase ID: 42908
• Molecular Formular: C7H6FN3
• Molecular Mass: 151.1410432
• Monoisotopic Mass: 151.05457543
• SMILES: n1c(c2c([nH]1)cccc2F)N
• Canonical SMILES: Fc1cccc2c1c(N)n[nH]2
• InChI: InChI=1S/C7H6FN3/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H3,9,10,11)
• InChIKey: HTMNYSASBRVPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1H-indazol-3-amine
• IUPAC Traditional name: 4-fluoro-1H-indazol-3-amine
• Synonyms: 4-Fluoro-1H-indazol-3-amine

Database IDs

• CAS Number: 404827-78-7
• MDL Number: MFCD00119934
• PubChem SID: 162047671
• PubChem CID: 817911

CALCULATED PROPERTIES

• Acid pKa: 15.033723
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2034597
• LogD (pH = 7.4): 1.2045276
• Log P: 1.2045412
• Molar Refractivity: 41.3034 cm^3
• Polarizability: 15.427131 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174 °C; 172 - 174°C; 172-174°C
• Hydrophobicity(logP): 1.515

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%