2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 15922
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: n1(nc(cc1C)C)CCN.Cl.Cl
• Canonical SMILES: NCCn1nc(cc1C)C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-6-5-7(2)10(9-6)4-3-8;;/h5H,3-4,8H2,1-2H3;2*1H
• InChIKey: IPLZURLMJRCZAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanamine dihydrochloride
• Synonyms: [2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD06800633
• PubChem SID: 160979229
• PubChem CID: 45075139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.067417
• LogD (pH = 7.4): -2.238574
• Log P: -0.06494644
• Molar Refractivity: 52.6524 cm^3
• Polarizability: 15.786351 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