(6-methylpyridin-3-yl)methanamine dihydrochloride

• ChemBase ID: 259195
• Molecular Formular: C7H12Cl2N2
• Molecular Mass: 195.08958
• Monoisotopic Mass: 194.03775375
• SMILES: n1cc(ccc1C)CN.Cl.Cl
• Canonical SMILES: NCc1ccc(nc1)C.Cl.Cl
• InChI: InChI=1S/C7H10N2.2ClH/c1-6-2-3-7(4-8)5-9-6;;/h2-3,5H,4,8H2,1H3;2*1H
• InChIKey: JSMQLVGJQSUSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857982
• PubChem SID: 164315105
• PubChem CID: 42944928

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9479113
• LogD (pH = 7.4): -1.7822026
• Log P: 0.012711994
• Molar Refractivity: 36.966 cm^3
• Polarizability: 14.57109 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 0.096

Product Information

• Purity: 95%