2-(4-methoxypyridin-3-yl)ethan-1-amine

• ChemBase ID: 806689
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: NCCc1cnccc1OC
• Canonical SMILES: COc1ccncc1CCN
• InChI: InChI=1S/C8H12N2O/c1-11-8-3-5-10-6-7(8)2-4-9/h3,5-6H,2,4,9H2,1H3
• InChIKey: AHPUALRKQVJEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxypyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxypyridin-3-yl)ethanamine
• Synonyms: 2-(4-METHOXY-PYRIDIN-3-YL)-ETHYLAMINE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1484578
• LogD (pH = 7.4): -2.1542659
• Log P: 0.012331764
• Molar Refractivity: 43.5927 cm^3
• Polarizability: 17.075338 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%