benzyl(pyridin-3-ylmethyl)amine

• ChemBase ID: 13176
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cccc(c1)CNCc1cnccc1
• Canonical SMILES: c1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C13H14N2/c1-2-5-12(6-3-1)9-15-11-13-7-4-8-14-10-13/h1-8,10,15H,9,11H2
• InChIKey: COHYOBKZKMKMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(pyridin-3-ylmethyl)amine
• IUPAC Traditional name: benzyl(pyridin-3-ylmethyl)amine
• Synonyms: Benzyl-pyridin-3-ylmethyl-amine; 1-Phenyl-N-(3-pyridylmethyl)methylamine; N-Benzyl-3-pyridinemethylamine; N-苄基-3-(吡啶甲基)甲基胺

Database IDs

• CAS Number: 63361-56-8
• MDL Number: MFCD08061098; MFCD00716866
• PubChem SID: 160976483
• PubChem CID: 293794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.87561095
• LogD (pH = 7.4): 0.7349636
• Log P: 2.0383954
• Molar Refractivity: 61.7617 cm^3
• Polarizability: 24.2862 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%