2-(pyridin-3-yl)aniline

• ChemBase ID: 88025
• Molecular Formular: C11H10N2
• Molecular Mass: 170.2105
• Monoisotopic Mass: 170.08439833
• SMILES: Nc1c(cccc1)c1cccnc1
• Canonical SMILES: Nc1ccccc1c1cccnc1
• InChI: InChI=1S/C11H10N2/c12-11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,12H2
• InChIKey: MTYHJHATMPCNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-3-yl)aniline
• IUPAC Traditional name: 2-(pyridin-3-yl)aniline
• Synonyms: 2-pyridin-3-ylaniline; 2-(Pyridin-3-yl)aniline 95%; 2-(pyridin-3-yl)aniline

Database IDs

• CAS Number: 177202-83-4
• MDL Number: MFCD08060516
• PubChem SID: 162075065
• PubChem CID: 459519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5142474
• LogD (pH = 7.4): 1.5730641
• Log P: 1.5738728
• Molar Refractivity: 53.7377 cm^3
• Polarizability: 21.624657 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 168°C/0.06mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 95%; 98%