2-(4-methyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 59135
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1cc(cn1CCN)C
• Canonical SMILES: Cc1cn(nc1)CCN
• InChI: InChI=1S/C6H11N3/c1-6-4-8-9(5-6)3-2-7/h4-5H,2-3,7H2,1H3
• InChIKey: NCMDCWBSYIDNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methylpyrazol-1-yl)ethanamine
• Synonyms: 2-(4-methyl-1H-pyrazol-1-yl)ethan-1-amine; [2-(4-Methyl-1H-pyrazol-1-yl)ethyl]amine; 2-(4-methyl-1H-pyrazol-1-yl)ethanamine

Database IDs

• CAS Number: 1006458-47-4
• MDL Number: MFCD04967725
• PubChem SID: 162063898
• PubChem CID: 19616598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8826897
• LogD (pH = 7.4): -2.056365
• Log P: 0.11754345
• Molar Refractivity: 47.9524 cm^3
• Polarizability: 14.026271 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%