(2-ethylpyrimidin-4-yl)methanamine dihydrochloride

• ChemBase ID: 55595
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: n1c(nccc1CN)CC.Cl.Cl
• Canonical SMILES: CCc1nccc(n1)CN.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c1-2-7-9-4-3-6(5-8)10-7;;/h3-4H,2,5,8H2,1H3;2*1H
• InChIKey: HDIRGZBKBJGXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethylpyrimidin-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (2-ethylpyrimidin-4-yl)methanamine dihydrochloride
• Synonyms: [(2-Ethylpyrimidin-4-yl)methyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD18071387
• PubChem SID: 162060358
• PubChem CID: 56773643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2537246
• LogD (pH = 7.4): -0.57153016
• Log P: 0.49492735
• Molar Refractivity: 39.9248 cm^3
• Polarizability: 15.507778 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false