(1S)-1-(5-fluoropyrimidin-2-yl)ethan-1-amine

• ChemBase ID: 801901
• Molecular Formular: C6H8FN3
• Molecular Mass: 141.1462232
• Monoisotopic Mass: 141.07022549
• SMILES: [C@@H](C)(N)c1ncc(cn1)F
• Canonical SMILES: C[C@@H](c1ncc(cn1)F)N
• InChI: InChI=1S/C6H8FN3/c1-4(8)6-9-2-5(7)3-10-6/h2-4H,8H2,1H3/t4-/m0/s1
• InChIKey: AHCHUPFJXHQIRC-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(5-fluoropyrimidin-2-yl)ethan-1-amine
• IUPAC Traditional name: (1S)-1-(5-fluoropyrimidin-2-yl)ethanamine
• Synonyms: (1S)-1-(5-FLUOROPYRIMIDIN-2-YL)ETHANAMINE

Database IDs

• CAS Number: 905587-29-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.088969
• LogD (pH = 7.4): -0.36178684
• Log P: 0.31669608
• Molar Refractivity: 35.4167 cm^3
• Polarizability: 13.4537735 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%