4-(pyridin-3-yl)aniline

• ChemBase ID: 78547
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: Nc1ccc(cc1)c1cccnc1
• Canonical SMILES: Nc1ccc(cc1)c1cccnc1
• InChI: InChI=1S/C11H10N2/c12-11-5-3-9(4-6-11)10-2-1-7-13-8-10/h1-8H,12H2
• InChIKey: DKFDPLVNPGJNDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-yl)aniline
• IUPAC Traditional name: 4-(pyridin-3-yl)aniline
• Synonyms: 4-pyridin-3-ylaniline; 4-(Pyridin-3-yl)aniline

Database IDs

• CAS Number: 82261-42-5
• MDL Number: MFCD00956763
• PubChem SID: 162043310
• PubChem CID: 459522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4983904
• LogD (pH = 7.4): 1.5728387
• Log P: 1.5738728
• Molar Refractivity: 53.7377 cm^3
• Polarizability: 21.621256 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115.5-118.5°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 95+%