N-(pyridin-2-ylmethyl)aniline

• ChemBase ID: 13487
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c1ccc(cc1)NCc1ncccc1
• Canonical SMILES: c1ccc(cc1)NCc1ccccn1
• InChI: InChI=1S/C12H12N2/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13-12/h1-9,14H,10H2
• InChIKey: FTCFXBBBKDOQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-ylmethyl)aniline
• IUPAC Traditional name: N-(pyridin-2-ylmethyl)aniline
• Synonyms: Phenyl-pyridin-2-ylmethyl-amine; α-BENZYLAMINOPYRIDINE

Database IDs

• CAS Number: 4329-81-1
• EC Number: 224-364-7
• MDL Number: MFCD03725051
• PubChem SID: 160976794
• PubChem CID: 78027

CALCULATED PROPERTIES

• Acid pKa: 19.942823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0145724
• LogD (pH = 7.4): 2.0340424
• Log P: 2.0342965
• Molar Refractivity: 58.1853 cm^3
• Polarizability: 22.038858 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05215266

MP Biomedicals Rare Chemical collection