2-(1-methyl-1H-pyrazol-3-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 51131
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1n(ccc1CCN)C.Cl.Cl
• Canonical SMILES: NCCc1ccn(n1)C.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-9-5-3-6(8-9)2-4-7;;/h3,5H,2,4,7H2,1H3;2*1H
• InChIKey: ZDGHWQCIIKIHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-3-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-methylpyrazol-3-yl)ethanamine dihydrochloride
• Synonyms: 3-Aminoethyl-1-methylpyrazole dihydrochloride

Database IDs

• MDL Number: MFCD16090012
• PubChem SID: 162055894
• PubChem CID: 49757584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.14846
• LogD (pH = 7.4): -2.2575948
• Log P: -0.15464106
• Molar Refractivity: 47.612 cm^3
• Polarizability: 14.023233 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%