2-(pyridin-3-ylmethoxy)aniline

• ChemBase ID: 266424
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: O(c1c(N)cccc1)Cc1cnccc1
• Canonical SMILES: Nc1ccccc1OCc1cccnc1
• InChI: InChI=1S/C12H12N2O/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-8H,9,13H2
• InChIKey: NISBBHHUQZRGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-ylmethoxy)aniline
• IUPAC Traditional name: 2-(pyridin-3-ylmethoxy)aniline
• Synonyms: 2-(pyridin-3-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD04970983
• PubChem SID: 164322334
• PubChem CID: 8027171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.412228
• LogD (pH = 7.4): 1.4923528
• Log P: 1.4934493
• Molar Refractivity: 59.6773 cm^3
• Polarizability: 22.682745 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 1.455

Product Information

• Purity: 95%