5-fluoro-4-hydrazinyl-2-methoxypyrimidine

• ChemBase ID: 58811
• Molecular Formular: C5H7FN4O
• Molecular Mass: 158.1336832
• Monoisotopic Mass: 158.06038908
• SMILES: c1nc(nc(c1F)NN)OC
• Canonical SMILES: COc1ncc(c(n1)NN)F
• InChI: InChI=1S/C5H7FN4O/c1-11-5-8-2-3(6)4(9-5)10-7/h2H,7H2,1H3,(H,8,9,10)
• InChIKey: CWCLTMYHVXUXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-hydrazinyl-2-methoxypyrimidine
• IUPAC Traditional name: 5-fluoro-4-hydrazinyl-2-methoxypyrimidine
• Synonyms: 5-Fluoro-4-hydrazino-2-methoxypyrimidine

Database IDs

• CAS Number: 166524-64-7
• MDL Number: MFCD09955584
• PubChem SID: 162063574
• PubChem CID: 15790245

CALCULATED PROPERTIES

• Acid pKa: 15.52253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6973703
• LogD (pH = 7.4): 0.69962347
• Log P: 0.6996523
• Molar Refractivity: 39.3681 cm^3
• Polarizability: 13.474269 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false