(6-methoxypyridin-3-yl)methanamine dihydrochloride

• ChemBase ID: 292338
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: Cl.Cl.COc1ccc(CN)cn1
• Canonical SMILES: NCc1ccc(nc1)OC.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c1-10-7-3-2-6(4-8)5-9-7;;/h2-3,5H,4,8H2,1H3;2*1H
• InChIKey: ABXFQJYKCDUNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-methoxypyridin-3-yl)methanamine dihydrochloride
• IUPAC Traditional name: (6-methoxypyridin-3-yl)methanamine dihydrochloride
• Synonyms: (6-Methoxypyridin-3-yl)methanamine dihydrochloride

Database IDs

• CAS Number: 169045-12-9
• PubChem SID: 180677869
• PubChem CID: 19701916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6240644
• LogD (pH = 7.4): -1.431828
• Log P: 0.31812808
• Molar Refractivity: 39.1512 cm^3
• Polarizability: 15.312547 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%