(3-fluoropyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 240301
• Molecular Formular: C6H9Cl2FN2
• Molecular Mass: 199.0534632
• Monoisotopic Mass: 198.01268188
• SMILES: c1(ncccc1F)CN.Cl.Cl
• Canonical SMILES: NCc1ncccc1F.Cl.Cl
• InChI: InChI=1S/C6H7FN2.2ClH/c7-5-2-1-3-9-6(5)4-8;;/h1-3H,4,8H2;2*1H
• InChIKey: FUPNXLAWWSHZPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoropyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3-fluoropyridin-2-yl)methanamine dihydrochloride
• Synonyms: (3-fluoropyridin-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD09954760
• PubChem SID: 164296211
• PubChem CID: 18630901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3661768
• LogD (pH = 7.4): -0.6794537
• Log P: 0.10551565
• Molar Refractivity: 32.0687 cm^3
• Polarizability: 12.467808 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.176

Product Information

• Purity: 95%