3-(pyridin-3-yl)aniline

• ChemBase ID: 88967
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: n1cccc(c1)c1cccc(c1)N
• Canonical SMILES: Nc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C11H10N2/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-8H,12H2
• InChIKey: YTJQJGKMRLQBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)aniline
• IUPAC Traditional name: 3-(pyridin-3-yl)aniline
• Synonyms: 3-pyridin-3-ylaniline; 3-(3-Aminophenyl)pyridine; 3-(Pyridin-3-yl)aniline 97%

Database IDs

• CAS Number: 57976-57-5
• MDL Number: MFCD07368549
• PubChem SID: 162075853
• PubChem CID: 459521

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4992037
• LogD (pH = 7.4): 1.5728616
• Log P: 1.5738728
• Molar Refractivity: 53.7377 cm^3
• Polarizability: 21.62539 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 97%