(5-fluoropyrimidin-2-yl)methanamine

• ChemBase ID: 813860
• Molecular Formular: C5H6FN3
• Molecular Mass: 127.1196432
• Monoisotopic Mass: 127.05457543
• SMILES: C(N)c1ncc(cn1)F
• Canonical SMILES: NCc1ncc(cn1)F
• InChI: InChI=1S/C5H6FN3/c6-4-2-8-5(1-7)9-3-4/h2-3H,1,7H2
• InChIKey: FTICWNZYNXHPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoropyrimidin-2-yl)methanamine
• IUPAC Traditional name: (5-fluoropyrimidin-2-yl)methanamine
• Synonyms: (5-fluoropyrimidin-2-yl)methanamine

Database IDs

• CAS Number: 1196155-99-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4017437
• LogD (pH = 7.4): -0.70719635
• Log P: -0.20779972
• Molar Refractivity: 30.9228 cm^3
• Polarizability: 11.633205 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%