(2-fluoropyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 100429
• Molecular Formular: C6H9Cl2FN2
• Molecular Mass: 199.0534632
• Monoisotopic Mass: 198.01268188
• SMILES: n1c(cc(cc1)CN)F.Cl.Cl
• Canonical SMILES: NCc1ccnc(c1)F.Cl.Cl
• InChI: InChI=1S/C6H7FN2.2ClH/c7-6-3-5(4-8)1-2-9-6;;/h1-3H,4,8H2;2*1H
• InChIKey: YBWWLMTWKLKDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 667906-60-7
• MDL Number: MFCD11100726
• PubChem SID: 162086949
• PubChem CID: 23160414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5126708
• LogD (pH = 7.4): -1.2779515
• Log P: 0.41797444
• Molar Refractivity: 33.6056 cm^3
• Polarizability: 12.466645 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