N,N-dimethyl-4-[2-(pyridin-4-yl)ethenyl]aniline

• ChemBase ID: 147694
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: CN(C)c1ccc(cc1)/C=C/c1ccncc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/c1ccncc1)C
• InChI: InChI=1S/C15H16N2/c1-17(2)15-7-5-13(6-8-15)3-4-14-9-11-16-12-10-14/h3-12H,1-2H3
• InChIKey: LIXUVTQYCRSIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-[2-(pyridin-4-yl)ethenyl]aniline
• IUPAC Traditional name: N,N-dimethyl-4-[2-(pyridin-4-yl)ethenyl]aniline
• Synonyms: 4-[4-(Dimethylamino)styryl]pyridine; 4-(4-(二甲氨基)苯乙烯基)吡啶

Database IDs

• CAS Number: 889-36-1
• MDL Number: MFCD00192072
• PubChem SID: 162241880; 24864580
• PubChem CID: 688200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9407184
• LogD (pH = 7.4): 3.1993208
• Log P: 3.2034583
• Molar Refractivity: 73.7845 cm^3
• Polarizability: 27.498722 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245-247 °C (dec.)(lit.)
• Absorption Wavelength: λmax 377 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C15H16N2

DETAILS

Sigma Aldrich - 394211

Packaging
1 g in glass bottle