(3-fluoropyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 100432
• Molecular Formular: C6H9Cl2FN2
• Molecular Mass: 199.0534632
• Monoisotopic Mass: 198.01268188
• SMILES: n1cc(c(cc1)CN)F.Cl.Cl
• Canonical SMILES: NCc1ccncc1F.Cl.Cl
• InChI: InChI=1S/C6H7FN2.2ClH/c7-6-4-9-2-1-5(6)3-8;;/h1-2,4H,3,8H2;2*1H
• InChIKey: CXMPAHTZXHXCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoropyridin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (3-fluoropyridin-4-yl)methanamine dihydrochloride
• Synonyms: (3-Fluoropyridin-4-yl)methylamine dihydrochloride; 4-(Aminomethyl)-3-fluoropyridine dihydrochloride

Database IDs

• MDL Number: MFCD12922842
• PubChem SID: 162086393
• PubChem CID: 51342071

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8219573
• LogD (pH = 7.4): -1.3840814
• Log P: 0.024043761
• Molar Refractivity: 32.5909 cm^3
• Polarizability: 12.466798 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon/Keep Cold