(4-fluoropyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 100433
• Molecular Formular: C6H9Cl2FN2
• Molecular Mass: 199.0534632
• Monoisotopic Mass: 198.01268188
• SMILES: n1c(cc(cc1)F)CN.Cl.Cl
• Canonical SMILES: NCc1nccc(c1)F.Cl.Cl
• InChI: InChI=1S/C6H7FN2.2ClH/c7-5-1-2-9-6(3-5)4-8;;/h1-3H,4,8H2;2*1H
• InChIKey: BJPKPLBQCNCSGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoropyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-fluoropyridin-2-yl)methanamine dihydrochloride
• Synonyms: (4-Fluoropyridine-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-4-fluoropyridine dihydrochloride

Database IDs

• MDL Number: MFCD12922841
• PubChem SID: 162086621
• PubChem CID: 51342072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5306365
• LogD (pH = 7.4): -0.8938028
• Log P: 0.10551565
• Molar Refractivity: 32.0687 cm^3
• Polarizability: 12.46613 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold