[5-(4-fluorophenyl)pyrimidin-2-yl]methanamine hydrochloride

• ChemBase ID: 815556
• Molecular Formular: C11H11ClFN3
• Molecular Mass: 239.6765432
• Monoisotopic Mass: 239.06255327
• SMILES: Cl.C(N)c1ncc(cn1)c1ccc(cc1)F
• Canonical SMILES: NCc1ncc(cn1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H10FN3.ClH/c12-10-3-1-8(2-4-10)9-6-14-11(5-13)15-7-9;/h1-4,6-7H,5,13H2;1H
• InChIKey: ZQEJZVNSLNTMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-fluorophenyl)pyrimidin-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(4-fluorophenyl)pyrimidin-2-yl]methanamine hydrochloride
• Synonyms: (5-(4-fluorophenyl)pyrimidin-2-yl)methanamine hydrochloride

Database IDs

• CAS Number: 1196153-14-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74100053
• LogD (pH = 7.4): 0.9526284
• Log P: 1.4491546
• Molar Refractivity: 56.059 cm^3
• Polarizability: 22.504164 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%