(4-methoxy-3,5-dimethylpyridin-2-yl)methanamine dihydrochloride

• ChemBase ID: 34034
• Molecular Formular: C9H16Cl2N2O
• Molecular Mass: 239.14214
• Monoisotopic Mass: 238.0639685
• SMILES: c1(c(c(cnc1CN)C)OC)C.Cl.Cl
• Canonical SMILES: COc1c(C)cnc(c1C)CN.Cl.Cl
• InChI: InChI=1S/C9H14N2O.2ClH/c1-6-5-11-8(4-10)7(2)9(6)12-3;;/h5H,4,10H2,1-3H3;2*1H
• InChIKey: PRNORDXRWAXBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxy-3,5-dimethylpyridin-2-yl)methanamine dihydrochloride
• IUPAC Traditional name: (4-methoxy-3,5-dimethylpyridin-2-yl)methanamine dihydrochloride
• Synonyms: (4-Methoxy-3,5-dimethylpyridin-2-yl)methylamine dihydrochloride

Database IDs

• MDL Number: MFCD12026975
• PubChem SID: 160997341
• PubChem CID: 44120461

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9251183
• LogD (pH = 7.4): -0.2894739
• Log P: 0.83198524
• Molar Refractivity: 48.3979 cm^3
• Polarizability: 18.840061 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false