5-fluoropyrimidin-2-amine

• ChemBase ID: 67712
• Molecular Formular: C4H4FN3
• Molecular Mass: 113.0930632
• Monoisotopic Mass: 113.03892536
• SMILES: c1(ncc(cn1)F)N
• Canonical SMILES: Fc1cnc(nc1)N
• InChI: InChI=1S/C4H4FN3/c5-3-1-7-4(6)8-2-3/h1-2H,(H2,6,7,8)
• InChIKey: FUNBZJKZJGKXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidin-2-amine
• IUPAC Traditional name: 5-fluoropyrimidin-2-amine
• Synonyms: 2-Amino-5-fluoropyrimidine

Database IDs

• CAS Number: 1683-85-8
• MDL Number: MFCD11846500
• PubChem SID: 162033447
• PubChem CID: 15209694

CALCULATED PROPERTIES

• Acid pKa: 17.013044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.042249657
• LogD (pH = 7.4): 0.042296857
• Log P: 0.04229746
• Molar Refractivity: 27.5851 cm^3
• Polarizability: 9.475598 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%