(2-methylpyridin-4-yl)methanamine dihydrochloride

• ChemBase ID: 796293
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: Cl.Cl.C(N)c1cc(ncc1)C
• Canonical SMILES: NCc1ccnc(c1)C.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c1-6-4-7(5-8)2-3-9-6;;/h2-4H,5,8H2,1H3;2*1H
• InChIKey: TYLNHTDUMUASSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyridin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-methylpyridin-4-yl)methanamine dihydrochloride
• Synonyms: (2-Methylpyridin-4-yl)MethanaMine dihydrochloride

Database IDs

• CAS Number: 1357353-58-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9654772
• LogD (pH = 7.4): -1.8891706
• Log P: 0.012711994
• Molar Refractivity: 36.966 cm^3
• Polarizability: 14.570857 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%