(1-ethyl-1H-pyrazol-4-yl)methanamine dihydrochloride

• ChemBase ID: 274968
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1n(cc(c1)CN)CC.Cl.Cl
• Canonical SMILES: NCc1cnn(c1)CC.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-2-9-5-6(3-7)4-8-9;;/h4-5H,2-3,7H2,1H3;2*1H
• InChIKey: UOJPEJONYNHUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-pyrazol-4-yl)methanamine dihydrochloride
• IUPAC Traditional name: (1-ethylpyrazol-4-yl)methanamine dihydrochloride
• Synonyms: (1-ethyl-1H-pyrazol-4-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18839037
• PubChem SID: 164330878
• PubChem CID: 54593444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0428822
• LogD (pH = 7.4): -1.7943145
• Log P: -0.116317734
• Molar Refractivity: 48.1834 cm^3
• Polarizability: 14.099934 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -0.262

Product Information

• Purity: 95%