1-{2-[ethyl(phenyl)amino]ethyl}pyridin-1-ium chloride

• ChemBase ID: 150704
• Molecular Formular: C15H19ClN2
• Molecular Mass: 262.77776
• Monoisotopic Mass: 262.1236763
• SMILES: CCN(CC[n+]1ccccc1)c1ccccc1.[Cl-]
• Canonical SMILES: CCN(c1ccccc1)CC[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C15H19N2.ClH/c1-2-17(15-9-5-3-6-10-15)14-13-16-11-7-4-8-12-16;/h3-12H,2,13-14H2,1H3;1H/q+1;/p-1
• InChIKey: BKROMFFRLPSNBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[ethyl(phenyl)amino]ethyl}pyridin-1-ium chloride
• IUPAC Traditional name: 1-{2-[ethyl(phenyl)amino]ethyl}pyridin-1-ium chloride
• Synonyms: 2-(N-Phenyl-N-ethyl)aminoethylpyridinium chloride; 2-(N-苯基-N-乙基)氨基乙基吡啶氯

Database IDs

• CAS Number: 14408-19-6
• MDL Number: MFCD00036054
• PubChem SID: 24879074; 162244865
• PubChem CID: 84414

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.9212478
• LogD (pH = 7.4): -0.9212226
• Log P: -0.92122227
• Molar Refractivity: 73.3227 cm^3
• Polarizability: 27.749008 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-86 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H19ClN2

DETAILS

Sigma Aldrich - 550833

Packaging
25 g in glass bottle