10-fluoro-2-methylpyrimido[1,2-b]indazol-4-ol

• ChemBase ID: 59062
• Molecular Formular: C11H8FN3O
• Molecular Mass: 217.1991232
• Monoisotopic Mass: 217.06514011
• SMILES: n12c(c3c(n1)cccc3F)nc(cc2O)C
• Canonical SMILES: Cc1cc(O)n2c(n1)c1c(F)cccc1n2
• InChI: InChI=1S/C11H8FN3O/c1-6-5-9(16)15-11(13-6)10-7(12)3-2-4-8(10)14-15/h2-5,16H,1H3
• InChIKey: ZYUYSIOLJFXPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-fluoro-2-methylpyrimido[1,2-b]indazol-4-ol
• IUPAC Traditional name: 10-fluoro-2-methylpyrimido[1,2-b]indazol-4-ol
• Synonyms: 10-Fluoro-2-methylpyrimido[1,2-b]indazol-4-ol

Database IDs

• MDL Number: MFCD17078775
• PubChem SID: 162063825
• PubChem CID: 49817081

CALCULATED PROPERTIES

• Acid pKa: 9.078416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.087975
• LogD (pH = 7.4): 2.0792294
• Log P: 2.0880976
• Molar Refractivity: 65.8939 cm^3
• Polarizability: 21.94071 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false