2-(1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 261195
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1(nccc1)CCN
• Canonical SMILES: NCCn1cccn1
• InChI: InChI=1S/C5H9N3/c6-2-5-8-4-1-3-7-8/h1,3-4H,2,5-6H2
• InChIKey: UIWDESVQLUNCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(pyrazol-1-yl)ethanamine
• Synonyms: 2-(1H-pyrazol-1-yl)ethan-1-amine; 2-(1H-pyrazol-1-yl)ethanamine; 2-PYRAZOL-1-YL-ETHYLAMINE

Database IDs

• CAS Number: 101395-71-5
• MDL Number: MFCD03727230
• PubChem SID: 164317105
• PubChem CID: 1133022

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3961208
• LogD (pH = 7.4): -2.5697918
• Log P: -0.39587793
• Molar Refractivity: 42.9112 cm^3
• Polarizability: 12.262659 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.358

Product Information

• Purity: 95%; 98%