ethyl(pyridin-3-ylmethyl)amine hydrochloride

• ChemBase ID: 297749
• Molecular Formular: C8H13ClN2
• Molecular Mass: 172.65522
• Monoisotopic Mass: 172.07672611
• SMILES: CCNCc1cccnc1.Cl
• Canonical SMILES: CCNCc1cccnc1.Cl
• InChI: InChI=1S/C8H12N2.ClH/c1-2-9-6-8-4-3-5-10-7-8;/h3-5,7,9H,2,6H2,1H3;1H
• InChIKey: LVIMSKNCLPOODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl(pyridin-3-ylmethyl)amine hydrochloride
• IUPAC Traditional name: N-ethyl-3-pyridylmethylamine hydrochloride
• Synonyms: N-(3-Pyridylmethyl)ethylamine hydrochloride; N-Ethyl-3-pyridinemethylamine hydrochloride; N-乙基-3-吡啶基甲胺盐酸盐

Database IDs

• MDL Number: MFCD07106861
• PubChem SID: 180683280
• PubChem CID: 17290739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4680274
• LogD (pH = 7.4): -1.2206017
• Log P: 0.6707302
• Molar Refractivity: 41.8977 cm^3
• Polarizability: 16.4967 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• TSCA Listed: 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: 96%