2-ethoxy-5-fluoropyrimidin-4-amine

• ChemBase ID: 293260
• Molecular Formular: C6H8FN3O
• Molecular Mass: 157.1456232
• Monoisotopic Mass: 157.06514011
• SMILES: Nc1nc(OCC)ncc1F
• Canonical SMILES: CCOc1ncc(c(n1)N)F
• InChI: InChI=1S/C6H8FN3O/c1-2-11-6-9-3-4(7)5(8)10-6/h3H,2H2,1H3,(H2,8,9,10)
• InChIKey: UNPWKSQAHRVMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-fluoropyrimidin-4-amine
• IUPAC Traditional name: 2-ethoxy-5-fluoropyrimidin-4-amine
• Synonyms: 2-Ethoxy-5-fluoropyrimidin-4-amine

Database IDs

• CAS Number: 56076-21-2
• PubChem SID: 180678791
• PubChem CID: 92005

CALCULATED PROPERTIES

• Acid pKa: 16.864809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8342447
• LogD (pH = 7.4): 0.8358709
• Log P: 0.83589166
• Molar Refractivity: 39.1104 cm^3
• Polarizability: 13.849164 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%