(2-methylpyrimidin-4-yl)methanamine dihydrochloride

• ChemBase ID: 55591
• Molecular Formular: C6H11Cl2N3
• Molecular Mass: 196.07764
• Monoisotopic Mass: 195.03300273
• SMILES: n1c(nccc1CN)C.Cl.Cl
• Canonical SMILES: NCc1ccnc(n1)C.Cl.Cl
• InChI: InChI=1S/C6H9N3.2ClH/c1-5-8-3-2-6(4-7)9-5;;/h2-3H,4,7H2,1H3;2*1H
• InChIKey: HZUNUNWGFIFNMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpyrimidin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-methylpyrimidin-4-yl)methanamine dihydrochloride
• Synonyms: [(2-Methylpyrimidin-4-yl)methyl]amine dihydrochloride; (2-methylpyrimidin-4-yl)methylamine dihydrochloride

Database IDs

• MDL Number: MFCD10686662
• PubChem SID: 162060354
• PubChem CID: 43422608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9047685
• LogD (pH = 7.4): -1.2233745
• Log P: -0.15404256
• Molar Refractivity: 35.2979 cm^3
• Polarizability: 13.6657915 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.861

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: 2HCl