benzyl(pyridin-3-ylmethylidene)amine

• ChemBase ID: 297572
• Molecular Formular: C13H12N2
• Molecular Mass: 196.24778
• Monoisotopic Mass: 196.10004839
• SMILES: c1ccc(cc1)C/N=C/c1cccnc1
• Canonical SMILES: c1ccc(cc1)C/N=C/c1cccnc1
• InChI: InChI=1S/C13H12N2/c1-2-5-12(6-3-1)9-15-11-13-7-4-8-14-10-13/h1-8,10-11H,9H2
• InChIKey: DXDPRQLAIWIMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(pyridin-3-ylmethylidene)amine
• IUPAC Traditional name: benzyl(pyridin-3-ylmethylidene)amine
• Synonyms: N-Benzyl-N-(3-pyridylmethylene)amine; N-苄基-N-(3-吡啶基亚甲基)胺

Database IDs

• CAS Number: 71718-88-2
• MDL Number: MFCD08064239
• PubChem SID: 180683103
• PubChem CID: 3851439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0227225
• LogD (pH = 7.4): 2.4204264
• Log P: 2.4288864
• Molar Refractivity: 62.0515 cm^3
• Polarizability: 23.46212 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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