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

• ChemBase ID: 259316
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(cc(c1)CCN)C
• Canonical SMILES: NCCc1cnn(c1)C
• InChI: InChI=1S/C6H11N3/c1-9-5-6(2-3-7)4-8-9/h4-5H,2-3,7H2,1H3
• InChIKey: VVIZVEAXGCWHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 796845-58-4
• MDL Number: MFCD08449557
• PubChem SID: 164315226
• PubChem CID: 23005857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1859288
• LogD (pH = 7.4): -2.3731651
• Log P: -0.18446448
• Molar Refractivity: 48.1898 cm^3
• Polarizability: 14.025199 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.682

Product Information

• Purity: 95%; 98%