(3,5-difluoropyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 100428
• Molecular Formular: C6H8Cl2F2N2
• Molecular Mass: 217.0439264
• Monoisotopic Mass: 216.00326007
• SMILES: n1c(c(cc(c1)F)F)CN.Cl.Cl
• Canonical SMILES: NCc1ncc(cc1F)F.Cl.Cl
• InChI: InChI=1S/C6H6F2N2.2ClH/c7-4-1-5(8)6(2-9)10-3-4;;/h1,3H,2,9H2;2*1H
• InChIKey: PSLBYBLVOWTECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluoropyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3,5-difluoropyridin-2-yl)methanamine dihydrochloride
• Synonyms: (3,5-Difluoropyridin-2-yl)methylamine dihydrochloride; 2-(Aminomethyl)-3,5-difluoropyridine dihydrochloride

Database IDs

• CAS Number: 1204298-48-5
• MDL Number: MFCD12827699
• PubChem SID: 162086469
• PubChem CID: 51342069

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2110069
• LogD (pH = 7.4): -0.5225398
• Log P: 0.24821758
• Molar Refractivity: 32.2851 cm^3
• Polarizability: 12.259143 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/Store under Argon/Keep Cold