3-[2-(pyridin-2-yl)ethynyl]aniline

• ChemBase ID: 253610
• Molecular Formular: C13H10N2
• Molecular Mass: 194.2319
• Monoisotopic Mass: 194.08439833
• SMILES: C(#Cc1cc(N)ccc1)c1ncccc1
• Canonical SMILES: Nc1cccc(c1)C#Cc1ccccn1
• InChI: InChI=1S/C13H10N2/c14-12-5-3-4-11(10-12)7-8-13-6-1-2-9-15-13/h1-6,9-10H,14H2
• InChIKey: FPKGDVGTWRHHDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-yl)ethynyl]aniline
• IUPAC Traditional name: 3-[2-(pyridin-2-yl)ethynyl]aniline
• Synonyms: 3-(pyridin-2-ylethynyl)aniline

Database IDs

• MDL Number: MFCD09376388
• PubChem SID: 164309520
• PubChem CID: 16227925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4234629
• LogD (pH = 7.4): 2.4334385
• Log P: 2.433567
• Molar Refractivity: 56.0661 cm^3
• Polarizability: 22.763681 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%