ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride

• ChemBase ID: 262726
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1n(cc(c1)CNCC)C.Cl.Cl
• Canonical SMILES: CCNCc1cnn(c1)C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-3-8-4-7-5-9-10(2)6-7;;/h5-6,8H,3-4H2,1-2H3;2*1H
• InChIKey: HWQYAVSHJPJSHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: ethyl[(1-methylpyrazol-4-yl)methyl]amine dihydrochloride
• Synonyms: ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD12913234
• PubChem SID: 164318636
• PubChem CID: 45792141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.783843
• LogD (pH = 7.4): -1.4318871
• Log P: 0.31626266
• Molar Refractivity: 52.958 cm^3
• Polarizability: 15.942583 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.154

Product Information

• Purity: 95%