3-[(E)-2-(pyridin-2-yl)ethenyl]aniline

• ChemBase ID: 234798
• Molecular Formular: C13H12N2
• Molecular Mass: 196.24778
• Monoisotopic Mass: 196.10004839
• SMILES: C(=C\c1cc(N)ccc1)/c1ncccc1
• Canonical SMILES: Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C13H12N2/c14-12-5-3-4-11(10-12)7-8-13-6-1-2-9-15-13/h1-10H,14H2/b8-7+
• InChIKey: WVPUKLNVCMBNMD-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(pyridin-2-yl)ethenyl]aniline
• IUPAC Traditional name: 3-[(E)-2-(pyridin-2-yl)ethenyl]aniline
• Synonyms: 3-[2-pyridin-2-ylvinyl]aniline; 3-[(E)-2-pyridin-2-ylvinyl]aniline

Database IDs

• CAS Number: 176034-12-1
• MDL Number: MFCD06335539
• PubChem SID: 164290708
• PubChem CID: 6246054

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4991121
• Log P: 2.5001495
• Molar Refractivity: 63.6092 cm^3
• Polarizability: 23.810728 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4225054

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.71

Product Information

• Purity: 95%