5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase ID: 63401
• Molecular Formular: C6H5FN4
• Molecular Mass: 152.1291032
• Monoisotopic Mass: 152.0498244
• SMILES: c1(n[nH]c2ncc(cc12)F)N
• Canonical SMILES: Fc1cnc2c(c1)c(N)n[nH]2
• InChI: InChI=1S/C6H5FN4/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H3,8,9,10,11)
• InChIKey: UFONWAPOQPJJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC Traditional name: 5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-amine
• Synonyms: 3-Amino-5-fluoro-1H-pyrazolo[3,4-b]pyridine

Database IDs

• CAS Number: 1034667-22-5
• MDL Number: MFCD15526909
• PubChem SID: 162029140
• PubChem CID: 25181927

CALCULATED PROPERTIES

• Acid pKa: 14.474783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.35303578
• LogD (pH = 7.4): 0.35431448
• Log P: 0.35433084
• Molar Refractivity: 39.0991 cm^3
• Polarizability: 13.942111 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%