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

• ChemBase ID: 815106
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C(C)(N)c1cnccc1OC
• Canonical SMILES: COc1ccncc1C(N)C
• InChI: InChI=1S/C8H12N2O/c1-6(9)7-5-10-4-3-8(7)11-2/h3-6H,9H2,1-2H3
• InChIKey: ZJBYYTUNFNTOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxypyridin-3-yl)ethan-1-amine
• IUPAC Traditional name: 1-(4-methoxypyridin-3-yl)ethanamine
• Synonyms: 1-(4-methoxypyridin-3-yl)ethanamine

Database IDs

• CAS Number: 1060805-37-9

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7708254
• LogD (pH = 7.4): -1.3291692
• Log P: 0.14024559
• Molar Refractivity: 43.2565 cm^3
• Polarizability: 17.14835 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%