5-fluoropyrimidin-4-amine

• ChemBase ID: 287848
• Molecular Formular: C4H4FN3
• Molecular Mass: 113.0930632
• Monoisotopic Mass: 113.03892536
• SMILES: Nc1ncncc1F
• Canonical SMILES: Fc1cncnc1N
• InChI: InChI=1S/C4H4FN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
• InChIKey: PKZMNMQCFNJXEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoropyrimidin-4-amine
• IUPAC Traditional name: 5-fluoropyrimidin-4-amine
• Synonyms: 5-Fluoropyrimidin-4-amine

Database IDs

• CAS Number: 811450-26-7
• MDL Number: MFCD00223685
• PubChem SID: 180673379
• PubChem CID: 3478696

CALCULATED PROPERTIES

• Acid pKa: 17.332428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.05400971
• LogD (pH = 7.4): -0.04218405
• Log P: -0.04203103
• Molar Refractivity: 27.9526 cm^3
• Polarizability: 9.47201 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%